1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride

C20H26Cl4N2 — CID 51040602

IUPAC1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.Clc1cccc(CNC2CCCCC2NCc2cccc(Cl)c2)c1
InChIInChI=1S/C20H24Cl2N2.2ClH/c21-17-7-3-5-15(11-17)13-23-19-9-1-2-10-20(19)24-14-16-6-4-8-18(22)12-16;;/h3-8,11-12,19-20,23-24H,1-2,9-10,13-14H2;2*1H
InChIKeyWKQFREAWGXBTPS-UHFFFAOYSA-N
MW436.25 g/mol
LogP6.03
Rot. Bonds6

About 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride

1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 51040602) has the molecular formula C20H26Cl4N2 and a molecular weight of 436.25 g/mol. Its IUPAC name is 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
PubChem CID51040602
Molecular FormulaC20H26Cl4N2
Molecular Weight436.25 g/mol
Exact Mass434.09
IUPAC Name1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.Clc1cccc(CNC2CCCCC2NCc2cccc(Cl)c2)c1
InChIInChI=1S/C20H24Cl2N2.2ClH/c21-17-7-3-5-15(11-17)13-23-19-9-1-2-10-20(19)24-14-16-6-4-8-18(22)12-16;;/h3-8,11-12,19-20,23-24H,1-2,9-10,13-14H2;2*1H
InChIKeyWKQFREAWGXBTPS-UHFFFAOYSA-N
XLogP6.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.25
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine
CID 51041024
(1S,2R,6R,7S,8R)-N-[(3-chlorophenyl)methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 15523767
(1R,2R,6S,7S,8R)-N-[(3-chlorophenyl)methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 18557367
1-N,2-N-bis[(4-chlorophenyl)methyl]cyclohexane-1,2-diamine
CID 51040605
1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040821
trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 132575811
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
1-N-methyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 170325151
tert-butyl N-[[2-[(3-chlorophenyl)methylamino]cyclohexyl]methyl]carbamate
CID 113242210
3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione
CID 167996876
N-[[3-[(3-chlorophenyl)methoxymethyl]phenyl]methyl]cyclopropanamine
CID 65125309
4-tert-butyl-N-[(3-chlorophenyl)methyl]cycloheptan-1-amine
CID 65089981

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (CID 51040602) is 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is Cl.Cl.Clc1cccc(CNC2CCCCC2NCc2cccc(Cl)c2)c1.
What is the InChIKey of 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is WKQFREAWGXBTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2.2ClH/c21-17-7-3-5-15(11-17)13-23-19-9-1-2-10-20(19)24-14-16-6-4-8-18(22)12-16;;/h3-8,11-12,19-20,23-24H,1-2,9-10,13-14H2;2*1H.
What are the key properties of 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 436.25 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 51040602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).