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

C32H43ClN2 — CID 155697108

IUPAC4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine
SMILESC=C(C)C1CCCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1
InChIInChI=1S/C32H43ClN2/c1-21(2)28-7-5-6-8-30(28)34-26-10-12-27(13-11-26)35-31-14-9-25(18-29(31)33)32(4)19-23-15-22(3)16-24(17-23)20-32/h9-14,18,22-24,28,30,34-35H,1,5-8,15-17,19-20H2,2-4H3
InChIKeySGIZPPNXYZXPLK-UHFFFAOYSA-N
MW491.16 g/mol
LogP9.73
Rot. Bonds6

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

4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine (PubChem CID 155697108) has the molecular formula C32H43ClN2 and a molecular weight of 491.16 g/mol. Its IUPAC name is 4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine
PubChem CID155697108
Molecular FormulaC32H43ClN2
Molecular Weight491.16 g/mol
Exact Mass490.31
IUPAC Name4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine
SMILESC=C(C)C1CCCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1
InChIInChI=1S/C32H43ClN2/c1-21(2)28-7-5-6-8-30(28)34-26-10-12-27(13-11-26)35-31-14-9-25(18-29(31)33)32(4)19-23-15-22(3)16-24(17-23)20-32/h9-14,18,22-24,28,30,34-35H,1,5-8,15-17,19-20H2,2-4H3
InChIKeySGIZPPNXYZXPLK-UHFFFAOYSA-N
XLogP9.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.16
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2-chloro-N-[3-(2-chlorophenylaminomethyl)-adamantan-1-ylmethyl]aniline
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2-chloro-N-(2-{3-[2-(2-chlorophenylamino)-ethyl]adamantan-1-yl}ethyl)aniline
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N-benzyl-4-tert-butyl-2-chloroaniline
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N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline
CID 107527384
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
CID 155696899
N-[bis[4-(dimethylamino)-2-methylphenyl]methyl]-4-[[4-[bis[4-(dimethylamino)-2-methylphenyl]methylamino]-3-chlorophenyl]methyl]-2-chloroaniline
CID 18998125
N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]aniline
CID 25000271
N-benzyl-4-[bis[4-(dimethylamino)phenyl]methyl]-2-chloroaniline
CID 54022484
N-benzyl-4-[[4-(benzylamino)-3-chlorophenyl]-[4-(dimethylamino)phenyl]methyl]-2-chloroaniline
CID 54398501
4-[(4-chlorophenyl)-[4-(3-phenylpropylamino)phenyl]methyl]-N-(3-phenylpropyl)aniline
CID 57152028

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine (CID 155697108) is 4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine is C=C(C)C1CCCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1.
What is the InChIKey of 4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine?
The InChIKey is SGIZPPNXYZXPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2/c1-21(2)28-7-5-6-8-30(28)34-26-10-12-27(13-11-26)35-31-14-9-25(18-29(31)33)32(4)19-23-15-22(3)16-24(17-23)20-32/h9-14,18,22-24,28,30,34-35H,1,5-8,15-17,19-20H2,2-4H3.
What are the key properties of 4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine?
4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine has a molecular weight of 491.16 g/mol, XLogP of 9.73, 6 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-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine is sourced from PubChem (CID 155697108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).