1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride

C20H25Br2ClN2 — CID 53326269

IUPAC1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride
SMILESBrc1ccccc1CNC1CCCCC1NCc1ccccc1Br.Cl
InChIInChI=1S/C20H24Br2N2.ClH/c21-17-9-3-1-7-15(17)13-23-19-11-5-6-12-20(19)24-14-16-8-2-4-10-18(16)22;/h1-4,7-10,19-20,23-24H,5-6,11-14H2;1H
InChIKeyKVPBXTBALKIEGL-UHFFFAOYSA-N
MW488.70 g/mol
LogP5.82
Rot. Bonds6

About 1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride

1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride (PubChem CID 53326269) has the molecular formula C20H25Br2ClN2 and a molecular weight of 488.70 g/mol. Its IUPAC name is 1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride
PubChem CID53326269
Molecular FormulaC20H25Br2ClN2
Molecular Weight488.70 g/mol
Exact Mass486.01
IUPAC Name1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride
SMILESBrc1ccccc1CNC1CCCCC1NCc1ccccc1Br.Cl
InChIInChI=1S/C20H24Br2N2.ClH/c21-17-9-3-1-7-15(17)13-23-19-11-5-6-12-20(19)24-14-16-8-2-4-10-18(16)22;/h1-4,7-10,19-20,23-24H,5-6,11-14H2;1H
InChIKeyKVPBXTBALKIEGL-UHFFFAOYSA-N
XLogP5.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride?
The IUPAC name of 1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride (CID 53326269) is 1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride.
What is the SMILES notation for 1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride?
The canonical SMILES for 1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride is Brc1ccccc1CNC1CCCCC1NCc1ccccc1Br.Cl.
What is the InChIKey of 1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride?
The InChIKey is KVPBXTBALKIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2N2.ClH/c21-17-9-3-1-7-15(17)13-23-19-11-5-6-12-20(19)24-14-16-8-2-4-10-18(16)22;/h1-4,7-10,19-20,23-24H,5-6,11-14H2;1H.
What are the key properties of 1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride?
1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride has a molecular weight of 488.70 g/mol, XLogP of 5.82, 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[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride is sourced from PubChem (CID 53326269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).