(2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine

C12H26N2 — CID 70677976

IUPAC(2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine
SMILESCC(C)(C)[C@H](N)CNC1CCCCC1
InChIInChI=1S/C12H26N2/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h10-11,14H,4-9,13H2,1-3H3/t11-/m1/s1
InChIKeyYRSAJSQAOOWPHA-LLVKDONJSA-N
MW198.35 g/mol
LogP2.28
Rot. Bonds3

About (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine

(2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine (PubChem CID 70677976) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine
PubChem CID70677976
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name(2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine
SMILESCC(C)(C)[C@H](N)CNC1CCCCC1
InChIInChI=1S/C12H26N2/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h10-11,14H,4-9,13H2,1-3H3/t11-/m1/s1
InChIKeyYRSAJSQAOOWPHA-LLVKDONJSA-N
XLogP2.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,6-Hexanediamine, N1,N6-bis(1,2,2-trimethylpropyl)-
CID 87165727
N-Cyclohexyl-1,2-ethanediamine
CID 21922
trans-N,N'-dimethyl-1,2-cyclohexanediamine
CID 2733821
(1S,2S)-(+)-N,N'-Dimethylcyclohexane-1,2-diamine
CID 13822957
1-N,2-N-dimethylcyclohexane-1,2-diamine
CID 551074
N-(2-aminoethyl)-N-methylcyclohexanamine
CID 7138281
N,N'-Diisopropylcyclohexane-1,2-diamine
CID 469934
N-(3-Methylbutyl)cyclohexylamine
CID 121660
rac-(1R,2S)-N1,N2-dimethylcyclohexane-1,2-diamine
CID 7020757
N-(2-aminoethyl)-N-ethylcyclohexanamine
CID 16785181
2-Tert-butyl-1,4,7,10-tetrazacyclododecane
CID 44453868
trans-(1R,2R)-2-N-ethylcyclohexane-1,2-diamine
CID 55281085

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine (CID 70677976) is (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine is CC(C)(C)[C@H](N)CNC1CCCCC1.
What is the InChIKey of (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine?
The InChIKey is YRSAJSQAOOWPHA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H26N2/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h10-11,14H,4-9,13H2,1-3H3/t11-/m1/s1.
What are the key properties of (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine?
(2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine has a molecular weight of 198.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-cyclohexyl-3,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 70677976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).