N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine

C16H27NO — CID 54914161

IUPACN-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine
SMILESCOc1ccc(CC(C)NCCCC(C)C)cc1
InChIInChI=1S/C16H27NO/c1-13(2)6-5-11-17-14(3)12-15-7-9-16(18-4)10-8-15/h7-10,13-14,17H,5-6,11-12H2,1-4H3
InChIKeyYYDFACLFPAOIJD-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.65
Rot. Bonds8

About N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine

N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine (PubChem CID 54914161) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine
PubChem CID54914161
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine
SMILESCOc1ccc(CC(C)NCCCC(C)C)cc1
InChIInChI=1S/C16H27NO/c1-13(2)6-5-11-17-14(3)12-15-7-9-16(18-4)10-8-15/h7-10,13-14,17H,5-6,11-12H2,1-4H3
InChIKeyYYDFACLFPAOIJD-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-N-[3-(2-methylpropoxy)propyl]propan-2-amine
CID 43508791
(2S)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 6962702
(2R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 6962704
N-[1-(4-fluorophenyl)propan-2-yl]-4-methylpentan-1-amine
CID 83155525
N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylbutan-1-amine
CID 115716045
N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-3,3-diphenylpropan-1-amine
CID 1378355
N-[1-[4-(4-methoxyphenyl)phenyl]propan-2-yl]-2-methylpropan-1-amine
CID 82262403
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 83155306
1-(4-methoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]propan-2-amine
CID 110185121
1-(4-methoxyphenyl)-N-(2-phenylethyl)propan-2-amine
CID 43508719
3,3,3-trifluoro-N-[1-(4-methoxyphenyl)propan-2-yl]propan-1-amine
CID 63226596
1-(4-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)propan-2-amine
CID 43508773

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine?
The IUPAC name of N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine (CID 54914161) is N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine?
The canonical SMILES for N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine is COc1ccc(CC(C)NCCCC(C)C)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine?
The InChIKey is YYDFACLFPAOIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13(2)6-5-11-17-14(3)12-15-7-9-16(18-4)10-8-15/h7-10,13-14,17H,5-6,11-12H2,1-4H3.
What are the key properties of N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine?
N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)propan-2-yl]-4-methylpentan-1-amine is sourced from PubChem (CID 54914161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).