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

C16H27N — CID 62528827

IUPAC3-(4-tert-butylphenyl)-N-propylpropan-1-amine
SMILESCCCNCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27N/c1-5-12-17-13-6-7-14-8-10-15(11-9-14)16(2,3)4/h8-11,17H,5-7,12-13H2,1-4H3
InChIKeyACWHOOFSBABOHG-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.92
Rot. Bonds6

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

3-(4-tert-butylphenyl)-N-propylpropan-1-amine (PubChem CID 62528827) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-propylpropan-1-amine
PubChem CID62528827
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name3-(4-tert-butylphenyl)-N-propylpropan-1-amine
SMILESCCCNCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27N/c1-5-12-17-13-6-7-14-8-10-15(11-9-14)16(2,3)4/h8-11,17H,5-7,12-13H2,1-4H3
InChIKeyACWHOOFSBABOHG-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.92
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

N-propyl-3-(4-propylphenyl)propan-1-amine
CID 64503973
N'-[3-(4-methylphenyl)propyl]-N-propylpropane-1,3-diamine
CID 113410199
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
3-phenyl-N-propylpropan-1-amine;hydrochloride
CID 75357720
1-tert-butyl-4-undecylbenzene
CID 162402478
N'-[2-(4-tert-butylphenyl)ethyl]ethane-1,2-diamine
CID 115195374
N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528830
4-butyl-N-(4-tert-butylphenyl)aniline
CID 70153981
6-(4-fluorophenyl)-N-propylhexan-1-amine
CID 65308488
5-(4-fluorophenyl)-N-propylpentan-1-amine
CID 65300450
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
CID 164906830

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-propylpropan-1-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-N-propylpropan-1-amine (CID 62528827) is 3-(4-tert-butylphenyl)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-propylpropan-1-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-propylpropan-1-amine is CCCNCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-propylpropan-1-amine?
The InChIKey is ACWHOOFSBABOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-5-12-17-13-6-7-14-8-10-15(11-9-14)16(2,3)4/h8-11,17H,5-7,12-13H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-N-propylpropan-1-amine?
3-(4-tert-butylphenyl)-N-propylpropan-1-amine has a molecular weight of 233.40 g/mol, XLogP of 3.92, 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-propylpropan-1-amine is sourced from PubChem (CID 62528827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).