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;ethane

C34H49ClN2 — CID 155697107

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;ethane
SMILESC=C(C)C1CCCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1.CC
InChIInChI=1S/C32H43ClN2.C2H6/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;1-2/h9-14,18,22-24,28,30,34-35H,1,5-8,15-17,19-20H2,2-4H3;1-2H3
InChIKeyXWCXLBONNJBMRK-UHFFFAOYSA-N
MW521.23 g/mol
LogP10.76
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;ethane

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;ethane (PubChem CID 155697107) has the molecular formula C34H49ClN2 and a molecular weight of 521.23 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;ethane.

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;ethane
PubChem CID155697107
Molecular FormulaC34H49ClN2
Molecular Weight521.23 g/mol
Exact Mass520.36
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;ethane
SMILESC=C(C)C1CCCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1.CC
InChIInChI=1S/C32H43ClN2.C2H6/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;1-2/h9-14,18,22-24,28,30,34-35H,1,5-8,15-17,19-20H2,2-4H3;1-2H3
InChIKeyXWCXLBONNJBMRK-UHFFFAOYSA-N
XLogP10.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.23
LogP ≤ 510.76
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

4-(1-adamantyl)-2-chloro-N-[3-methyl-5-(trifluoromethyl)phenyl]aniline
CID 155134668
N-(adamant-2-yl)-o-chloroaniline
CID 15323869
2-chloro-N-[3-(2-chlorophenylaminomethyl)-adamantan-1-ylmethyl]aniline
CID 129741964
2-chloro-N-(2-{3-[2-(2-chlorophenylamino)-ethyl]adamantan-1-yl}ethyl)aniline
CID 129742669
N-benzyl-4-tert-butyl-2-chloroaniline
CID 164683798
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;ethane?
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;ethane (CID 155697107) 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;ethane.
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;ethane?
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;ethane is C=C(C)C1CCCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1.CC.
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;ethane?
The InChIKey is XWCXLBONNJBMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2.C2H6/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;1-2/h9-14,18,22-24,28,30,34-35H,1,5-8,15-17,19-20H2,2-4H3;1-2H3.
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;ethane?
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;ethane has a molecular weight of 521.23 g/mol, XLogP of 10.76, 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;ethane is sourced from PubChem (CID 155697107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).