N-[(4-chlorophenyl)methyl]-4-heptoxyaniline

C20H26ClNO — CID 54799311

IUPACN-[(4-chlorophenyl)methyl]-4-heptoxyaniline
SMILESCCCCCCCOc1ccc(NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H26ClNO/c1-2-3-4-5-6-15-23-20-13-11-19(12-14-20)22-16-17-7-9-18(21)10-8-17/h7-14,22H,2-6,15-16H2,1H3
InChIKeyPOHCYXCLVZGDOS-UHFFFAOYSA-N
MW331.89 g/mol
LogP6.30
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-4-heptoxyaniline

N-[(4-chlorophenyl)methyl]-4-heptoxyaniline (PubChem CID 54799311) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-heptoxyaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-heptoxyaniline
PubChem CID54799311
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC NameN-[(4-chlorophenyl)methyl]-4-heptoxyaniline
SMILESCCCCCCCOc1ccc(NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H26ClNO/c1-2-3-4-5-6-15-23-20-13-11-19(12-14-20)22-16-17-7-9-18(21)10-8-17/h7-14,22H,2-6,15-16H2,1H3
InChIKeyPOHCYXCLVZGDOS-UHFFFAOYSA-N
XLogP6.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.89
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline
CID 54796910
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-heptoxyaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-heptoxyaniline (CID 54799311) is N-[(4-chlorophenyl)methyl]-4-heptoxyaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-heptoxyaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-heptoxyaniline is CCCCCCCOc1ccc(NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-heptoxyaniline?
The InChIKey is POHCYXCLVZGDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO/c1-2-3-4-5-6-15-23-20-13-11-19(12-14-20)22-16-17-7-9-18(21)10-8-17/h7-14,22H,2-6,15-16H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-heptoxyaniline?
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline has a molecular weight of 331.89 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-heptoxyaniline is sourced from PubChem (CID 54799311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).