trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine

C20H24Br2N2 — CID 51041024

IUPACtrans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine
SMILESBrc1cccc(CN[C@H]2CCCC[C@@H]2NCc2cccc(Br)c2)c1
InChIInChI=1S/C20H24Br2N2/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/t19-,20-/m0/s1
InChIKeyVRVYMQAVBCOASZ-PMACEKPBSA-N
MW452.23 g/mol
LogP5.40
Rot. Bonds6

About trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine

trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine (PubChem CID 51041024) has the molecular formula C20H24Br2N2 and a molecular weight of 452.23 g/mol. Its IUPAC name is trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine
PubChem CID51041024
Molecular FormulaC20H24Br2N2
Molecular Weight452.23 g/mol
Exact Mass450.03
IUPAC Nametrans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine
SMILESBrc1cccc(CN[C@H]2CCCC[C@@H]2NCc2cccc(Br)c2)c1
InChIInChI=1S/C20H24Br2N2/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/t19-,20-/m0/s1
InChIKeyVRVYMQAVBCOASZ-PMACEKPBSA-N
XLogP5.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.23
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43178720
N-[(3-bromophenyl)methyl]-2-phenylcyclohexan-1-amine
CID 63454758
N-[(3-bromophenyl)methyl]-2-methoxycyclohexan-1-amine
CID 61401371
1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040602
trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 132575811
N-[(3-bromophenyl)methyl]-1-cyclohexylmethanamine
CID 43215546
1-N-methyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 170325151
1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040821
N-[(3-bromophenyl)methyl]oxepan-4-amine
CID 65081407
N-[(3-bromophenyl)methyl]azepan-4-amine
CID 103981810
N-[(3-bromophenyl)methyl]-1-cyclobutylmethanamine
CID 43298546
(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine
CID 81388696

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine (CID 51041024) is trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine is Brc1cccc(CN[C@H]2CCCC[C@@H]2NCc2cccc(Br)c2)c1.
What is the InChIKey of trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine?
The InChIKey is VRVYMQAVBCOASZ-PMACEKPBSA-N. The full InChI is InChI=1S/C20H24Br2N2/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/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine?
trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine has a molecular weight of 452.23 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 51041024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).