3-(4-tert-butylphenyl)-N-propylbutan-1-amine

C17H29N — CID 81020319

IUPAC3-(4-tert-butylphenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-6-12-18-13-11-14(2)15-7-9-16(10-8-15)17(3,4)5/h7-10,14,18H,6,11-13H2,1-5H3
InChIKeyPRGJJIVOSFUSGV-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.48
Rot. Bonds6

About 3-(4-tert-butylphenyl)-N-propylbutan-1-amine

3-(4-tert-butylphenyl)-N-propylbutan-1-amine (PubChem CID 81020319) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-propylbutan-1-amine
PubChem CID81020319
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name3-(4-tert-butylphenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-6-12-18-13-11-14(2)15-7-9-16(10-8-15)17(3,4)5/h7-10,14,18H,6,11-13H2,1-5H3
InChIKeyPRGJJIVOSFUSGV-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylphenyl)-N-propylbutan-1-amine
CID 81019638
3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 81018563
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397
3-(4-tert-butylphenyl)-N-propylpropan-1-amine
CID 62528827
2-(4-tert-butylphenyl)-N-propylpentan-3-amine
CID 79307383
N-(3-phenylbutyl)hexan-1-amine
CID 63420973
N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 63517424
1-tert-butyl-4-hept-4-yn-2-ylbenzene
CID 83928757
2-(4-tert-butylphenyl)-2-(propylamino)ethanol
CID 61054986
2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane
CID 83928775
1-(4-tert-butylphenyl)-N-propylethane-1,2-diamine
CID 62066764
1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518693

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-propylbutan-1-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-N-propylbutan-1-amine (CID 81020319) is 3-(4-tert-butylphenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-propylbutan-1-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-propylbutan-1-amine is CCCNCCC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-propylbutan-1-amine?
The InChIKey is PRGJJIVOSFUSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-6-12-18-13-11-14(2)15-7-9-16(10-8-15)17(3,4)5/h7-10,14,18H,6,11-13H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-N-propylbutan-1-amine?
3-(4-tert-butylphenyl)-N-propylbutan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 81020319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).