(2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol

C13H27NO — CID 92985928

IUPAC(2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol
SMILESCC[C@@H](CO)N[C@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C13H27NO/c1-5-11(9-15)14-12-6-10(2)7-13(3,4)8-12/h10-12,14-15H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyXEXOMIQOZCEMST-SRVKXCTJSA-N
MW213.36 g/mol
LogP2.56
Rot. Bonds4

About (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol

(2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol (PubChem CID 92985928) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol
PubChem CID92985928
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name(2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol
SMILESCC[C@@H](CO)N[C@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C13H27NO/c1-5-11(9-15)14-12-6-10(2)7-13(3,4)8-12/h10-12,14-15H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyXEXOMIQOZCEMST-SRVKXCTJSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol with MolForge

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Related Compounds

(2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol
CID 93082557
(2S)-2-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol
CID 93082560
(2R)-2-[(3,3,5-trimethylcyclohexyl)amino]propan-1-ol
CID 114985548
2-[(3,3,5-trimethylcyclohexyl)amino]propan-1-ol
CID 43499568
(2R)-2-[[(3R,5R)-3,5-dimethylcyclohexyl]amino]butan-1-ol
CID 124576040
3-methyl-2-[(3,3,5-trimethylcyclohexyl)amino]butan-1-ol
CID 79253848
2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
CID 64802320
(2R)-2-phenyl-2-[(3,3,5-trimethylcyclohexyl)amino]ethanol
CID 103788694
N-hexan-2-yl-3,3,5-trimethylcyclohexan-1-amine
CID 63477972
1-N,1-N,4-trimethyl-2-N-(3,3,5-trimethylcyclohexyl)pentane-1,2-diamine
CID 43751710
3-methyl-2-[(3,3,5-trimethylcyclohexyl)amino]butanamide
CID 106344401
N-[1-(4-chlorophenyl)propyl]-3,3,5-trimethylcyclohexan-1-amine
CID 43434325

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol (CID 92985928) is (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol is CC[C@@H](CO)N[C@H]1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol?
The InChIKey is XEXOMIQOZCEMST-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-11(9-15)14-12-6-10(2)7-13(3,4)8-12/h10-12,14-15H,5-9H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol?
(2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol has a molecular weight of 213.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]butan-1-ol is sourced from PubChem (CID 92985928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).