trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine

C18H20Br2N2 — CID 12024701

IUPACtrans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine
SMILESBrc1cccc(N[C@@H]2CCCC[C@H]2Nc2cccc(Br)c2)c1
InChIInChI=1S/C18H20Br2N2/c19-13-5-3-7-15(11-13)21-17-9-1-2-10-18(17)22-16-8-4-6-14(20)12-16/h3-8,11-12,17-18,21-22H,1-2,9-10H2/t17-,18-/m1/s1
InChIKeyIIBCXOUQRVJXLH-QZTJIDSGSA-N
MW424.18 g/mol
LogP6.05
Rot. Bonds4

About trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine (PubChem CID 12024701) has the molecular formula C18H20Br2N2 and a molecular weight of 424.18 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine
PubChem CID12024701
Molecular FormulaC18H20Br2N2
Molecular Weight424.18 g/mol
Exact Mass422.00
IUPAC Nametrans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine
SMILESBrc1cccc(N[C@@H]2CCCC[C@H]2Nc2cccc(Br)c2)c1
InChIInChI=1S/C18H20Br2N2/c19-13-5-3-7-15(11-13)21-17-9-1-2-10-18(17)22-16-8-4-6-14(20)12-16/h3-8,11-12,17-18,21-22H,1-2,9-10H2/t17-,18-/m1/s1
InChIKeyIIBCXOUQRVJXLH-QZTJIDSGSA-N
XLogP6.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.18
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine (CID 12024701) is trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine is Brc1cccc(N[C@@H]2CCCC[C@H]2Nc2cccc(Br)c2)c1.
What is the InChIKey of trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine?
The InChIKey is IIBCXOUQRVJXLH-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H20Br2N2/c19-13-5-3-7-15(11-13)21-17-9-1-2-10-18(17)22-16-8-4-6-14(20)12-16/h3-8,11-12,17-18,21-22H,1-2,9-10H2/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine has a molecular weight of 424.18 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 12024701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).