4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane

C72H93N9O — CID 160601186

IUPAC4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane
SMILESCCC.CCC.CCC.CCC.CCCCCCc1ccc(/N=C/c2ccc(N)cc2)cc1.COc1ccc(/C=N/c2ccc(N)cc2)cc1.Nc1ccc(/N=C/c2ccccc2)cc1.[C-]#[N+]c1ccc(/C=N/c2ccc(N)cc2)cc1
InChIInChI=1S/C19H24N2.C14H11N3.C14H14N2O.C13H12N2.4C3H8/c1-2-3-4-5-6-16-9-13-19(14-10-16)21-15-17-7-11-18(20)12-8-17;1-16-13-6-2-11(3-7-13)10-17-14-8-4-12(15)5-9-14;1-17-14-8-2-11(3-9-14)10-16-13-6-4-12(15)5-7-13;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;4*1-3-2/h7-15H,2-6,20H2,1H3;2-10H,15H2;2-10H,15H2,1H3;1-10H,14H2;4*3H2,1-2H3/b21-15+;17-10+;16-10+;15-10+;;;;
InChIKeyREHJWOGCGZUXKP-FMXTWPRHSA-N
MW1100.60 g/mol
LogP20.42
Rot. Bonds14

About 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane

4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane (PubChem CID 160601186) has the molecular formula C72H93N9O and a molecular weight of 1100.60 g/mol. Its IUPAC name is 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane.

Molecular Properties

Compound Name4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane
PubChem CID160601186
Molecular FormulaC72H93N9O
Molecular Weight1100.60 g/mol
Exact Mass1099.75
IUPAC Name4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane
SMILESCCC.CCC.CCC.CCC.CCCCCCc1ccc(/N=C/c2ccc(N)cc2)cc1.COc1ccc(/C=N/c2ccc(N)cc2)cc1.Nc1ccc(/N=C/c2ccccc2)cc1.[C-]#[N+]c1ccc(/C=N/c2ccc(N)cc2)cc1
InChIInChI=1S/C19H24N2.C14H11N3.C14H14N2O.C13H12N2.4C3H8/c1-2-3-4-5-6-16-9-13-19(14-10-16)21-15-17-7-11-18(20)12-8-17;1-16-13-6-2-11(3-7-13)10-17-14-8-4-12(15)5-9-14;1-17-14-8-2-11(3-9-14)10-16-13-6-4-12(15)5-7-13;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;4*1-3-2/h7-15H,2-6,20H2,1H3;2-10H,15H2;2-10H,15H2,1H3;1-10H,14H2;4*3H2,1-2H3/b21-15+;17-10+;16-10+;15-10+;;;;
InChIKeyREHJWOGCGZUXKP-FMXTWPRHSA-N
XLogP20.42
TPSA167.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.60
LogP ≤ 520.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-hexylphenyl)-N-[4-[(4-hexylphenyl)methylideneamino]phenyl]methanimine
CID 71385175
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
N-(4-butylphenyl)-1-(4-phenoxyphenyl)methanimine
CID 71367718
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
1-(4-ethoxyphenyl)-N-(4-hexylphenyl)methanimine
CID 4065401
1-(4-ethoxyphenyl)-N-(4-hexadecylphenyl)methanimine
CID 86093718
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
1-(4-ethenylphenyl)-N-(4-nonylphenyl)methanimine
CID 143730274
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one
CID 122374779
1-(4-methoxyphenyl)-N-(4-propoxyphenyl)methanimine
CID 71354195

Frequently Asked Questions

What is the IUPAC name of 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane?
The IUPAC name of 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane (CID 160601186) is 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane.
What is the SMILES notation for 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane?
The canonical SMILES for 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane is CCC.CCC.CCC.CCC.CCCCCCc1ccc(/N=C/c2ccc(N)cc2)cc1.COc1ccc(/C=N/c2ccc(N)cc2)cc1.Nc1ccc(/N=C/c2ccccc2)cc1.[C-]#[N+]c1ccc(/C=N/c2ccc(N)cc2)cc1.
What is the InChIKey of 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane?
The InChIKey is REHJWOGCGZUXKP-FMXTWPRHSA-N. The full InChI is InChI=1S/C19H24N2.C14H11N3.C14H14N2O.C13H12N2.4C3H8/c1-2-3-4-5-6-16-9-13-19(14-10-16)21-15-17-7-11-18(20)12-8-17;1-16-13-6-2-11(3-7-13)10-17-14-8-4-12(15)5-9-14;1-17-14-8-2-11(3-9-14)10-16-13-6-4-12(15)5-7-13;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;4*1-3-2/h7-15H,2-6,20H2,1H3;2-10H,15H2;2-10H,15H2,1H3;1-10H,14H2;4*3H2,1-2H3/b21-15+;17-10+;16-10+;15-10+;;;;.
What are the key properties of 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane?
4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane has a molecular weight of 1100.60 g/mol, XLogP of 20.42, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane is sourced from PubChem (CID 160601186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).