4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine

C23H29ClN2 — CID 155697186

IUPAC4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine
SMILESCC1CC2CC(C)CC(c3ccc(Nc4ccc(N)cc4)c(Cl)c3)(C1)C2
InChIInChI=1S/C23H29ClN2/c1-15-9-17-10-16(2)13-23(12-15,14-17)18-3-8-22(21(24)11-18)26-20-6-4-19(25)5-7-20/h3-8,11,15-17,26H,9-10,12-14,25H2,1-2H3
InChIKeyGSSADFKDMRHVLH-UHFFFAOYSA-N
MW368.95 g/mol
LogP6.77
Rot. Bonds3

About 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine

4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine (PubChem CID 155697186) has the molecular formula C23H29ClN2 and a molecular weight of 368.95 g/mol. Its IUPAC name is 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine
PubChem CID155697186
Molecular FormulaC23H29ClN2
Molecular Weight368.95 g/mol
Exact Mass368.20
IUPAC Name4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine
SMILESCC1CC2CC(C)CC(c3ccc(Nc4ccc(N)cc4)c(Cl)c3)(C1)C2
InChIInChI=1S/C23H29ClN2/c1-15-9-17-10-16(2)13-23(12-15,14-17)18-3-8-22(21(24)11-18)26-20-6-4-19(25)5-7-20/h3-8,11,15-17,26H,9-10,12-14,25H2,1-2H3
InChIKeyGSSADFKDMRHVLH-UHFFFAOYSA-N
XLogP6.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.95
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bis(4tertbutyl2chlorophenyl)amine
CID 129816070
2-chloro-4-methyl-N-(4-methylphenyl)aniline
CID 89502051
3-N-[4-(1-adamantyl)-2-chlorophenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155133914
4-(1-adamantyl)-2-chloro-N-[3-methyl-5-(trifluoromethyl)phenyl]aniline
CID 155134668
3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155697304
N-(2-chloro-4-methylphenyl)-6-(3,3-dimethylbut-1-en-2-yl)-4-[(3-ethyl-2-fluorophenyl)methyl]-2,3-difluoroaniline
CID 169946112
2-chloro-6-fluoro-N-(4-methyl-2-propan-2-ylphenyl)aniline
CID 170538567
Benzenamine, 2-chloro-N-[4-(1,1-dimethylethyl)phenyl]-3-fluoro-
CID 172052306
2-chloro-N-[4-[4-(2-chloroanilino)phenyl]phenyl]aniline
CID 141560987
N-benzyl-4-tert-butyl-2-chloroaniline
CID 164683798
1-N-(2-chloro-4-methylphenyl)-2-fluorobenzene-1,4-diamine
CID 29067601
4-N-(2-chloro-4,6-dimethylphenyl)-2-fluorobenzene-1,4-diamine
CID 117559345

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine (CID 155697186) is 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine is CC1CC2CC(C)CC(c3ccc(Nc4ccc(N)cc4)c(Cl)c3)(C1)C2.
What is the InChIKey of 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine?
The InChIKey is GSSADFKDMRHVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2/c1-15-9-17-10-16(2)13-23(12-15,14-17)18-3-8-22(21(24)11-18)26-20-6-4-19(25)5-7-20/h3-8,11,15-17,26H,9-10,12-14,25H2,1-2H3.
What are the key properties of 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine?
4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine has a molecular weight of 368.95 g/mol, XLogP of 6.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 155697186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).