2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline

C18H21ClN2O — CID 139688830

IUPAC2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline
SMILESCCCCCOc1ccc(/C=N/c2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O/c1-2-3-4-11-22-16-8-5-14(6-9-16)13-21-15-7-10-18(20)17(19)12-15/h5-10,12-13H,2-4,11,20H2,1H3/b21-13+
InChIKeyVWMDXIFEMQDTHJ-FYJGNVAPSA-N
MW316.83 g/mol
LogP5.24
Rot. Bonds7

About 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline

2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline (PubChem CID 139688830) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline
PubChem CID139688830
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline
SMILESCCCCCOc1ccc(/C=N/c2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O/c1-2-3-4-11-22-16-8-5-14(6-9-16)13-21-15-7-10-18(20)17(19)12-15/h5-10,12-13H,2-4,11,20H2,1H3/b21-13+
InChIKeyVWMDXIFEMQDTHJ-FYJGNVAPSA-N
XLogP5.24
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.83
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline 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

N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine
CID 100962289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline?
The IUPAC name of 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline (CID 139688830) is 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline.
What is the SMILES notation for 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline?
The canonical SMILES for 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline is CCCCCOc1ccc(/C=N/c2ccc(N)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline?
The InChIKey is VWMDXIFEMQDTHJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-2-3-4-11-22-16-8-5-14(6-9-16)13-21-15-7-10-18(20)17(19)12-15/h5-10,12-13H,2-4,11,20H2,1H3/b21-13+.
What are the key properties of 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline?
2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline has a molecular weight of 316.83 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-pentoxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 139688830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).