1-(3-phenylmethoxyphenyl)but-3-yn-1-amine

C17H17NO — CID 105077619

IUPAC1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H17NO/c1-2-7-17(18)15-10-6-11-16(12-15)19-13-14-8-4-3-5-9-14/h1,3-6,8-12,17H,7,13,18H2
InChIKeyJVPALACFWNBAKQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.29
Rot. Bonds5

About 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine

1-(3-phenylmethoxyphenyl)but-3-yn-1-amine (PubChem CID 105077619) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
PubChem CID105077619
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H17NO/c1-2-7-17(18)15-10-6-11-16(12-15)19-13-14-8-4-3-5-9-14/h1,3-6,8-12,17H,7,13,18H2
InChIKeyJVPALACFWNBAKQ-UHFFFAOYSA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-phenylmethoxyphenyl)propane-1,3-diamine
CID 171211251
(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455
N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
CID 105077579
(1S)-1-(3-phenylmethoxyphenyl)butan-1-amine
CID 139719271
(1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171230857
(1R)-1-(3-phenylmethoxyphenyl)pentane-1,5-diamine
CID 171211255
(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230868
(1R)-2-cyclopropyl-1-(3-phenylmethoxyphenyl)ethanamine
CID 171211270
(1R)-4,4,4-trifluoro-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171211275
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
(S)-(3-phenylmethoxyphenyl)-thiophen-3-ylmethanamine
CID 171211288

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine?
The IUPAC name of 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine (CID 105077619) is 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine.
What is the SMILES notation for 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine?
The canonical SMILES for 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine is C#CCC(N)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine?
The InChIKey is JVPALACFWNBAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-2-7-17(18)15-10-6-11-16(12-15)19-13-14-8-4-3-5-9-14/h1,3-6,8-12,17H,7,13,18H2.
What are the key properties of 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine?
1-(3-phenylmethoxyphenyl)but-3-yn-1-amine has a molecular weight of 251.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylmethoxyphenyl)but-3-yn-1-amine is sourced from PubChem (CID 105077619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).