1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol

C12H27NO — CID 154119880

IUPAC1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol
SMILESCCCC(O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H27NO/c1-7-8-10(14)13-12(5,6)9-11(2,3)4/h10,13-14H,7-9H2,1-6H3
InChIKeyNOKOZBIFIBAGPW-UHFFFAOYSA-N
MW201.35 g/mol
LogP2.91
Rot. Bonds5

About 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol

1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol (PubChem CID 154119880) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol
PubChem CID154119880
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol
SMILESCCCC(O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H27NO/c1-7-8-10(14)13-12(5,6)9-11(2,3)4/h10,13-14H,7-9H2,1-6H3
InChIKeyNOKOZBIFIBAGPW-UHFFFAOYSA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol
CID 87769909
N-hexan-2-yl-2,4,4-trimethylpentan-2-amine
CID 43788200
N-(2,4,4-trimethylpentan-2-yl)undecan-6-amine
CID 63445485
2,4,4-trimethyl-N-(2-methylpentyl)pentan-2-amine
CID 43731065
ethyl 2-phenyl-2-(2,4,4-trimethylpentan-2-ylamino)acetate
CID 103601305
2-(diethylamino)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 3031109
N,N-diethyl-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
CID 54949020
ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate
CID 116537949
2,4,4-trimethyl-N-(1-phenylhexyl)pentan-2-amine
CID 63445443
(3R)-2,2-dimethylhexan-3-ol
CID 7004855
N-propyl-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
CID 60975442
2-[(1-hydroxy-2-methylpropan-2-yl)amino]pentanoic acid
CID 83038793

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol?
The IUPAC name of 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol (CID 154119880) is 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol.
What is the SMILES notation for 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol?
The canonical SMILES for 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol is CCCC(O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol?
The InChIKey is NOKOZBIFIBAGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO/c1-7-8-10(14)13-12(5,6)9-11(2,3)4/h10,13-14H,7-9H2,1-6H3.
What are the key properties of 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol?
1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol has a molecular weight of 201.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol is sourced from PubChem (CID 154119880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).