N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine

C16H27NO — CID 114209430

IUPACN-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine
SMILESCOc1ccc([C@H](C)NCCCC(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-13(17-12-6-11-16(2,3)4)14-7-9-15(18-5)10-8-14/h7-10,13,17H,6,11-12H2,1-5H3/t13-/m0/s1
InChIKeyBVVQITXMVICNKA-ZDUSSCGKSA-N
MW249.40 g/mol
LogP4.17
Rot. Bonds6

About N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine

N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine (PubChem CID 114209430) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine
PubChem CID114209430
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine
SMILESCOc1ccc([C@H](C)NCCCC(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-13(17-12-6-11-16(2,3)4)14-7-9-15(18-5)10-8-14/h7-10,13,17H,6,11-12H2,1-5H3/t13-/m0/s1
InChIKeyBVVQITXMVICNKA-ZDUSSCGKSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.17
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

N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 83155306
3-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 81370417
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530
4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 81371223
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 81370452
4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 66242621
3-butoxy-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115704468
3,3-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]butan-1-amine
CID 55155806
3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115900079
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 29042009
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81370484
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine (CID 114209430) is N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine is COc1ccc([C@H](C)NCCCC(C)(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine?
The InChIKey is BVVQITXMVICNKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27NO/c1-13(17-12-6-11-16(2,3)4)14-7-9-15(18-5)10-8-14/h7-10,13,17H,6,11-12H2,1-5H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine?
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine is sourced from PubChem (CID 114209430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).