(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol

C14H23NO — CID 171237034

IUPAC(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
SMILESCc1ccccc1[C@@H](O)C[C@H](N)C(C)(C)C
InChIInChI=1S/C14H23NO/c1-10-7-5-6-8-11(10)12(16)9-13(15)14(2,3)4/h5-8,12-13,16H,9,15H2,1-4H3/t12-,13-/m0/s1
InChIKeyCGNHNKSCPNFHDL-STQMWFEESA-N
MW221.34 g/mol
LogP2.79
Rot. Bonds3

About (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol

(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol (PubChem CID 171237034) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol.

Molecular Properties

Compound Name(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
PubChem CID171237034
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
SMILESCc1ccccc1[C@@H](O)C[C@H](N)C(C)(C)C
InChIInChI=1S/C14H23NO/c1-10-7-5-6-8-11(10)12(16)9-13(15)14(2,3)4/h5-8,12-13,16H,9,15H2,1-4H3/t12-,13-/m0/s1
InChIKeyCGNHNKSCPNFHDL-STQMWFEESA-N
XLogP2.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 171237646
(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236839
(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236822
(1S,3R)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237432
(1S,3R)-3-amino-1-(2,3-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237359
(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237008
4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 62608573
(1R)-1-(2-methylphenyl)propan-1-ol
CID 10964682
4-hydroxy-2-methyl-4-(2-methylphenyl)butanamide
CID 174318100
4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol
CID 171237120
(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171236754
(1S,3S)-3-amino-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
CID 171237148

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol?
The IUPAC name of (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol (CID 171237034) is (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol.
What is the SMILES notation for (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol?
The canonical SMILES for (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol is Cc1ccccc1[C@@H](O)C[C@H](N)C(C)(C)C.
What is the InChIKey of (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol?
The InChIKey is CGNHNKSCPNFHDL-STQMWFEESA-N. The full InChI is InChI=1S/C14H23NO/c1-10-7-5-6-8-11(10)12(16)9-13(15)14(2,3)4/h5-8,12-13,16H,9,15H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol?
(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol has a molecular weight of 221.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol is sourced from PubChem (CID 171237034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).