4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine

C14H23NO — CID 104647527

IUPAC4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
SMILESCOCCCCN[C@@H](C)c1ccccc1C
InChIInChI=1S/C14H23NO/c1-12-8-4-5-9-14(12)13(2)15-10-6-7-11-16-3/h4-5,8-9,13,15H,6-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeySTSWRZGHIRZFSG-ZDUSSCGKSA-N
MW221.34 g/mol
LogP3.07
Rot. Bonds7

About 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine

4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine (PubChem CID 104647527) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
PubChem CID104647527
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
SMILESCOCCCCN[C@@H](C)c1ccccc1C
InChIInChI=1S/C14H23NO/c1-12-8-4-5-9-14(12)13(2)15-10-6-7-11-16-3/h4-5,8-9,13,15H,6-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeySTSWRZGHIRZFSG-ZDUSSCGKSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.07
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-[1-(2-methylphenyl)ethyl]pentan-1-amine
CID 43177677
N-[(1R)-1-(2-methylphenyl)ethyl]heptan-1-amine
CID 81373594
3-ethenoxy-N-[1-(2-methylphenyl)ethyl]propan-1-amine
CID 43207304
6-[[(1S)-1-(2-methylphenyl)ethyl]amino]hexan-1-ol
CID 107703523
N-[1-(2-methylphenyl)ethyl]-3-propoxypropan-1-amine
CID 82941407
N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 60889520
N-[1-(2-fluorophenyl)ethyl]-3-methoxypropan-1-amine
CID 43205059
N-[1-(2,3-dichlorophenyl)ethyl]-5-methoxypentan-1-amine
CID 103779812
N-[(1R)-1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28653117
4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile
CID 81374879
3-methoxy-2-methyl-N-[(1R)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 104881788
N-[1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43181577

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine?
The IUPAC name of 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine (CID 104647527) is 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine?
The canonical SMILES for 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine is COCCCCN[C@@H](C)c1ccccc1C.
What is the InChIKey of 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine?
The InChIKey is STSWRZGHIRZFSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23NO/c1-12-8-4-5-9-14(12)13(2)15-10-6-7-11-16-3/h4-5,8-9,13,15H,6-7,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine?
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine has a molecular weight of 221.34 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 104647527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).