(2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine

C12H23N — CID 163545589

IUPAC(2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine
SMILESCC(C)[C@H](CN)[C@H]1CC=CC[C@H]1C
InChIInChI=1S/C12H23N/c1-9(2)12(8-13)11-7-5-4-6-10(11)3/h4-5,9-12H,6-8,13H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyFETFGLXVVRUPEU-WOPDTQHZSA-N
MW181.32 g/mol
LogP2.82
Rot. Bonds3

About (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine

(2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine (PubChem CID 163545589) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine
PubChem CID163545589
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine
SMILESCC(C)[C@H](CN)[C@H]1CC=CC[C@H]1C
InChIInChI=1S/C12H23N/c1-9(2)12(8-13)11-7-5-4-6-10(11)3/h4-5,9-12H,6-8,13H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyFETFGLXVVRUPEU-WOPDTQHZSA-N
XLogP2.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine with MolForge

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Related Compounds

3-methyl-2-(2-methylcyclopropyl)butan-1-amine
CID 123264765
4-[(1S)-1-[(6R)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohexan-1-amine
CID 70810820
2-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-1-amine
CID 62455176
3-methyl-2-piperidin-4-ylbutan-1-amine
CID 82598281
(4S)-4-[(2S)-butan-2-yl]-3-methylcyclopentene
CID 149377273
(2S)-2-cyclohexyl-3-methylbutan-1-amine
CID 96739435
3-amino-2-(2-methylcyclohexyl)propan-1-ol
CID 83977151
N'-cyclopent-3-en-1-yl-2-propan-2-ylpropane-1,3-diamine
CID 107442737
1,4-dimethyl-2-(2-methylpentan-3-yl)cyclopentane
CID 91069892
(S)-[(1S,6R)-1-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]-[(1S,6R)-6-methylcyclohex-3-en-1-yl]methanol
CID 124819183
(S)-[(1R,6R)-1-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]-[(1S,6R)-6-methylcyclohex-3-en-1-yl]methanol
CID 124819181
2-cyclopent-3-en-1-yl-1-(2-methylcyclopropyl)ethanamine
CID 164660508

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine?
The IUPAC name of (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine (CID 163545589) is (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine.
What is the SMILES notation for (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine?
The canonical SMILES for (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine is CC(C)[C@H](CN)[C@H]1CC=CC[C@H]1C.
What is the InChIKey of (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine?
The InChIKey is FETFGLXVVRUPEU-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H23N/c1-9(2)12(8-13)11-7-5-4-6-10(11)3/h4-5,9-12H,6-8,13H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine?
(2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine has a molecular weight of 181.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine is sourced from PubChem (CID 163545589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).