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

C23H29ClN2 — CID 155697071

IUPAC3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cccc(N)c3)c(Cl)c1)C2
InChIInChI=1S/C23H29ClN2/c1-15-8-16-10-17(9-15)14-23(2,13-16)18-6-7-22(21(24)11-18)26-20-5-3-4-19(25)12-20/h3-7,11-12,15-17,26H,8-10,13-14,25H2,1-2H3
InChIKeyYBAQEFOTFNCPIJ-UHFFFAOYSA-N
MW368.95 g/mol
LogP6.77
Rot. Bonds3

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

3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine (PubChem CID 155697071) has the molecular formula C23H29ClN2 and a molecular weight of 368.95 g/mol. Its IUPAC name is 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine
PubChem CID155697071
Molecular FormulaC23H29ClN2
Molecular Weight368.95 g/mol
Exact Mass368.20
IUPAC Name3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cccc(N)c3)c(Cl)c1)C2
InChIInChI=1S/C23H29ClN2/c1-15-8-16-10-17(9-15)14-23(2,13-16)18-6-7-22(21(24)11-18)26-20-5-3-4-19(25)12-20/h3-7,11-12,15-17,26H,8-10,13-14,25H2,1-2H3
InChIKeyYBAQEFOTFNCPIJ-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Bis(4tertbutyl2chlorophenyl)amine
CID 129816070
N1,N1,N3,N3-Tetrakis[4-(tert-butyl)phenyl]-2-chlorobenzene-1,3-diamine
CID 139341418
3-N-[4-(1-adamantyl)-2-chlorophenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155133914
3-N-(2-chloro-4-cyclohexylphenyl)-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134397
4-(1-adamantyl)-2-chloro-N-[3-methyl-5-(trifluoromethyl)phenyl]aniline
CID 155134668
3-N-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134851
acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane
CID 155696898
2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
CID 155697275
3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155697304
2-chloro-5-fluoro-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 167304393
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-N-[4-[4-(2-chloroanilino)phenyl]phenyl]aniline
CID 141560987

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine (CID 155697071) is 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine is CC1CC2CC(C1)CC(C)(c1ccc(Nc3cccc(N)c3)c(Cl)c1)C2.
What is the InChIKey of 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine?
The InChIKey is YBAQEFOTFNCPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2/c1-15-8-16-10-17(9-15)14-23(2,13-16)18-6-7-22(21(24)11-18)26-20-5-3-4-19(25)12-20/h3-7,11-12,15-17,26H,8-10,13-14,25H2,1-2H3.
What are the key properties of 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine?
3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-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 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 155697071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).