(3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol

C14H27NO — CID 99696885

IUPAC(3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol
SMILESCC1=CCC[C@@H](C)[C@H]1CNC[C@@H](C)CCO
InChIInChI=1S/C14H27NO/c1-11(7-8-16)9-15-10-14-12(2)5-4-6-13(14)3/h5,11,13-16H,4,6-10H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyGAKCVXHXPKZVEE-YUTCNCBUSA-N
MW225.38 g/mol
LogP2.59
Rot. Bonds6

About (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol

(3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol (PubChem CID 99696885) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol
PubChem CID99696885
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol
SMILESCC1=CCC[C@@H](C)[C@H]1CNC[C@@H](C)CCO
InChIInChI=1S/C14H27NO/c1-11(7-8-16)9-15-10-14-12(2)5-4-6-13(14)3/h5,11,13-16H,4,6-10H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyGAKCVXHXPKZVEE-YUTCNCBUSA-N
XLogP2.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol with MolForge

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Related Compounds

(3R)-4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol
CID 129445943
(3R)-3-methyl-4-[[(1S,2R)-2-methylcyclohexyl]methylamino]butan-1-ol
CID 124743507
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
CID 86799408
1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 131963483
4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 99856203
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-imidazol-1-ylethanamine
CID 86799390
(2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 129392773
1-(2,6-dimethylcyclohex-2-en-1-yl)butan-2-amine
CID 130835898
2-[[(4-hydroxy-2-methylbutyl)amino]methyl]-6-methylpyridin-3-ol
CID 79033166
1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 99858017
3-methyl-4-(2-methylpentylamino)butan-1-ol
CID 66092685
2-cyclopentyl-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66107291

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol?
The IUPAC name of (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol (CID 99696885) is (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol is CC1=CCC[C@@H](C)[C@H]1CNC[C@@H](C)CCO.
What is the InChIKey of (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol?
The InChIKey is GAKCVXHXPKZVEE-YUTCNCBUSA-N. The full InChI is InChI=1S/C14H27NO/c1-11(7-8-16)9-15-10-14-12(2)5-4-6-13(14)3/h5,11,13-16H,4,6-10H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol?
(3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol has a molecular weight of 225.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 99696885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).