trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride

C20H38Cl4N4 — CID 139241263

IUPACtrans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.N[C@@H]1CCCC[C@H]1NCc1ccc(CN[C@H]2CCCC[C@@H]2N)cc1
InChIInChI=1S/C20H34N4.4ClH/c21-17-5-1-3-7-19(17)23-13-15-9-11-16(12-10-15)14-24-20-8-4-2-6-18(20)22;;;;/h9-12,17-20,23-24H,1-8,13-14,21-22H2;4*1H/t17-,18+,19-,20+;;;;
InChIKeyBOLIZYXEELQJSY-FTBNWGQNSA-N
MW476.36 g/mol
LogP4.09
Rot. Bonds6

About trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride

trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride (PubChem CID 139241263) has the molecular formula C20H38Cl4N4 and a molecular weight of 476.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride
PubChem CID139241263
Molecular FormulaC20H38Cl4N4
Molecular Weight476.36 g/mol
Exact Mass474.19
IUPAC Nametrans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.N[C@@H]1CCCC[C@H]1NCc1ccc(CN[C@H]2CCCC[C@@H]2N)cc1
InChIInChI=1S/C20H34N4.4ClH/c21-17-5-1-3-7-19(17)23-13-15-9-11-16(12-10-15)14-24-20-8-4-2-6-18(20)22;;;;/h9-12,17-20,23-24H,1-8,13-14,21-22H2;4*1H/t17-,18+,19-,20+;;;;
InChIKeyBOLIZYXEELQJSY-FTBNWGQNSA-N
XLogP4.09
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride?
The IUPAC name of trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride (CID 139241263) is trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride.
What is the SMILES notation for trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride?
The canonical SMILES for trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride is Cl.Cl.Cl.Cl.N[C@@H]1CCCC[C@H]1NCc1ccc(CN[C@H]2CCCC[C@@H]2N)cc1.
What is the InChIKey of trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride?
The InChIKey is BOLIZYXEELQJSY-FTBNWGQNSA-N. The full InChI is InChI=1S/C20H34N4.4ClH/c21-17-5-1-3-7-19(17)23-13-15-9-11-16(12-10-15)14-24-20-8-4-2-6-18(20)22;;;;/h9-12,17-20,23-24H,1-8,13-14,21-22H2;4*1H/t17-,18+,19-,20+;;;;.
What are the key properties of trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride?
trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride has a molecular weight of 476.36 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride is sourced from PubChem (CID 139241263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).