3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol

C16H27NO — CID 107095044

IUPAC3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol
SMILESCC(CCNCC(C)(C)CCO)c1ccccc1
InChIInChI=1S/C16H27NO/c1-14(15-7-5-4-6-8-15)9-11-17-13-16(2,3)10-12-18/h4-8,14,17-18H,9-13H2,1-3H3
InChIKeyBYYHXCMIGPWKMU-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.18
Rot. Bonds8

About 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol

3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol (PubChem CID 107095044) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol
PubChem CID107095044
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol
SMILESCC(CCNCC(C)(C)CCO)c1ccccc1
InChIInChI=1S/C16H27NO/c1-14(15-7-5-4-6-8-15)9-11-17-13-16(2,3)10-12-18/h4-8,14,17-18H,9-13H2,1-3H3
InChIKeyBYYHXCMIGPWKMU-UHFFFAOYSA-N
XLogP3.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.18
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

2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid
CID 122084441
2-[3-(3-phenylbutylamino)propoxy]ethanol
CID 107095408
5-(3-phenylbutylamino)pentan-2-ol
CID 107272084
4-[(3,3-dimethyl-1-phenylbutyl)amino]-3,3-dimethylbutan-1-ol
CID 103921676
2-methyl-5-phenylhexan-2-ol
CID 12716609
3-phenyl-N-(2-phenylprop-2-enyl)butan-1-amine
CID 115328287
3,3-dimethyl-4-(2-pyridin-2-ylethylamino)butan-1-ol
CID 106146853
4,4-dimethyl-5-(3-methylbutylamino)pentan-1-ol
CID 103578749
N-(3-phenylbutyl)hexan-1-amine
CID 63420973
(2R)-2-phenyl-2-(3-phenylbutylamino)acetic acid
CID 122038049
N-(4-hydroxy-2,2-dimethylbutyl)-2-phenylbutanamide
CID 103772501
(4R)-2,2-dimethyl-4-phenylpentan-1-ol
CID 135189920

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol (CID 107095044) is 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol is CC(CCNCC(C)(C)CCO)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol?
The InChIKey is BYYHXCMIGPWKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-14(15-7-5-4-6-8-15)9-11-17-13-16(2,3)10-12-18/h4-8,14,17-18H,9-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol?
3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol has a molecular weight of 249.40 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol is sourced from PubChem (CID 107095044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).