(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine

C18H21NO — CID 171230798

IUPAC(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO/c1-14(2)12-18(19)16-8-10-17(11-9-16)20-13-15-6-4-3-5-7-15/h3-11,18H,1,12-13,19H2,2H3/t18-/m0/s1
InChIKeyYAFYKRYYLQEYPN-SFHVURJKSA-N
MW267.37 g/mol
LogP4.23
Rot. Bonds6

About (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine

(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine (PubChem CID 171230798) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine
PubChem CID171230798
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO/c1-14(2)12-18(19)16-8-10-17(11-9-16)20-13-15-6-4-3-5-7-15/h3-11,18H,1,12-13,19H2,2H3/t18-/m0/s1
InChIKeyYAFYKRYYLQEYPN-SFHVURJKSA-N
XLogP4.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 10944951
(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine
CID 171313225
1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392
(1R)-1-(4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171211172
(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171230797
(1R)-1-(4-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171211164
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662
(1R)-3,3,3-trifluoro-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171211177
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine
CID 171230780

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine?
The IUPAC name of (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine (CID 171230798) is (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine is C=C(C)C[C@H](N)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine?
The InChIKey is YAFYKRYYLQEYPN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21NO/c1-14(2)12-18(19)16-8-10-17(11-9-16)20-13-15-6-4-3-5-7-15/h3-11,18H,1,12-13,19H2,2H3/t18-/m0/s1.
What are the key properties of (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine?
(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine has a molecular weight of 267.37 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 171230798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).