(3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol

C14H31NO — CID 134250980

IUPAC(3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol
SMILESCC(C)C[C@H](CCO)CCNCC(C)(C)C
InChIInChI=1S/C14H31NO/c1-12(2)10-13(7-9-16)6-8-15-11-14(3,4)5/h12-13,15-16H,6-11H2,1-5H3/t13-/m0/s1
InChIKeyAMFQRLQCUZJPSG-ZDUSSCGKSA-N
MW229.41 g/mol
LogP3.06
Rot. Bonds8

About (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol

(3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol (PubChem CID 134250980) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol
PubChem CID134250980
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Name(3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol
SMILESCC(C)C[C@H](CCO)CCNCC(C)(C)C
InChIInChI=1S/C14H31NO/c1-12(2)10-13(7-9-16)6-8-15-11-14(3,4)5/h12-13,15-16H,6-11H2,1-5H3/t13-/m0/s1
InChIKeyAMFQRLQCUZJPSG-ZDUSSCGKSA-N
XLogP3.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropylamino)-3-methylbutan-1-ol
CID 66091312
N-(2,2-dimethylpropyl)-9-methyldecan-1-amine
CID 146339864
6-(2,2-dimethylpropylamino)hexan-1-ol
CID 115909001
4,4-dimethyl-5-(3-methylbutylamino)pentan-1-ol
CID 103578749
1-(2,2-dimethylpropylamino)-4-methylpentan-2-ol;hydrochloride
CID 115607724
5-methyl-3-[(propan-2-ylamino)methyl]hexan-1-ol
CID 115906054
2-[[2-methyl-2-(3-methylbutylamino)propyl]amino]ethanol
CID 144849079
(2R)-2-(3,3-dimethylbutyl)-7-(2,2-dimethylpropylamino)heptan-1-ol
CID 118887577
(3S)-3-(2,2-dimethylpropyl)-8-methylnonan-1-ol
CID 118887514
1-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]cyclopropane-1-carboxamide
CID 119817743
5,5-dimethyl-2-(2-methylpropyl)-N-propylhexan-1-amine
CID 63496033
2-(2,2-dimethylpropylamino)-N-(3-methylbutyl)acetamide
CID 61486851

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol?
The IUPAC name of (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol (CID 134250980) is (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol.
What is the SMILES notation for (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol?
The canonical SMILES for (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol is CC(C)C[C@H](CCO)CCNCC(C)(C)C.
What is the InChIKey of (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol?
The InChIKey is AMFQRLQCUZJPSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H31NO/c1-12(2)10-13(7-9-16)6-8-15-11-14(3,4)5/h12-13,15-16H,6-11H2,1-5H3/t13-/m0/s1.
What are the key properties of (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol?
(3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol has a molecular weight of 229.41 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,2-dimethylpropylamino)ethyl]-5-methylhexan-1-ol is sourced from PubChem (CID 134250980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).