trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine

C18H38N2 — CID 688230

IUPACtrans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine
SMILESCC(C)(C)CCN[C@H]1CCCC[C@@H]1NCCC(C)(C)C
InChIInChI=1S/C18H38N2/c1-17(2,3)11-13-19-15-9-7-8-10-16(15)20-14-12-18(4,5)6/h15-16,19-20H,7-14H2,1-6H3/t15-,16-/m0/s1
InChIKeyQMXBPISHDZOHRJ-HOTGVXAUSA-N
MW282.52 g/mol
LogP4.35
Rot. Bonds6

About trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine

trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine (PubChem CID 688230) has the molecular formula C18H38N2 and a molecular weight of 282.52 g/mol. Its IUPAC name is trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine
PubChem CID688230
Molecular FormulaC18H38N2
Molecular Weight282.52 g/mol
Exact Mass282.30
IUPAC Nametrans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine
SMILESCC(C)(C)CCN[C@H]1CCCC[C@@H]1NCCC(C)(C)C
InChIInChI=1S/C18H38N2/c1-17(2,3)11-13-19-15-9-7-8-10-16(15)20-14-12-18(4,5)6/h15-16,19-20H,7-14H2,1-6H3/t15-,16-/m0/s1
InChIKeyQMXBPISHDZOHRJ-HOTGVXAUSA-N
XLogP4.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine (CID 688230) is trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine is CC(C)(C)CCN[C@H]1CCCC[C@@H]1NCCC(C)(C)C.
What is the InChIKey of trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine?
The InChIKey is QMXBPISHDZOHRJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H38N2/c1-17(2,3)11-13-19-15-9-7-8-10-16(15)20-14-12-18(4,5)6/h15-16,19-20H,7-14H2,1-6H3/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine?
trans-(1S,2S)-1-N,2-N-bis(3,3-dimethylbutyl)cyclohexane-1,2-diamine has a molecular weight of 282.52 g/mol, XLogP of 4.35, 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(3,3-dimethylbutyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 688230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).