(2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol

C13H27NO — CID 79254694

IUPAC(2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC1CCC(C)(C)CC1
InChIInChI=1S/C13H27NO/c1-10(2)12(9-15)14-11-5-7-13(3,4)8-6-11/h10-12,14-15H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyYEXAQHVEKLROCB-GFCCVEGCSA-N
MW213.36 g/mol
LogP2.56
Rot. Bonds4

About (2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol

(2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol (PubChem CID 79254694) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is (2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol
PubChem CID79254694
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name(2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC1CCC(C)(C)CC1
InChIInChI=1S/C13H27NO/c1-10(2)12(9-15)14-11-5-7-13(3,4)8-6-11/h10-12,14-15H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyYEXAQHVEKLROCB-GFCCVEGCSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol (CID 79254694) is (2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NC1CCC(C)(C)CC1.
What is the InChIKey of (2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol?
The InChIKey is YEXAQHVEKLROCB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H27NO/c1-10(2)12(9-15)14-11-5-7-13(3,4)8-6-11/h10-12,14-15H,5-9H2,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol?
(2S)-2-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-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-[(4,4-dimethylcyclohexyl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79254694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).