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

C19H21NO — CID 105077579

IUPACN-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-3-9-19(20-4-2)17-12-8-13-18(14-17)21-15-16-10-6-5-7-11-16/h1,5-8,10-14,19-20H,4,9,15H2,2H3
InChIKeyNBIWGYMFUHOFJX-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.94
Rot. Bonds7

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

N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine (PubChem CID 105077579) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
PubChem CID105077579
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC NameN-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-3-9-19(20-4-2)17-12-8-13-18(14-17)21-15-16-10-6-5-7-11-16/h1,5-8,10-14,19-20H,4,9,15H2,2H3
InChIKeyNBIWGYMFUHOFJX-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.94
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

1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
CID 105077619
1-hex-5-yn-3-yl-4-phenylmethoxybenzene
CID 83932960
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
1-hexan-3-yl-3-phenylmethoxybenzene
CID 91388461
1-(3-ethoxyphenyl)-N-ethylpent-3-yn-1-amine
CID 62309984
(1S)-1-(3-phenylmethoxyphenyl)butan-1-amine
CID 139719271
2-(2-methylpropylamino)-2-(3-phenylmethoxyphenyl)acetonitrile
CID 84816546
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
1-phenylmethoxy-3-propylbenzene
CID 58977798
1-[3-[(3-chlorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 60881758
(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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine?
The IUPAC name of N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine (CID 105077579) is N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine?
The canonical SMILES for N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine is C#CCC(NCC)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine?
The InChIKey is NBIWGYMFUHOFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-3-9-19(20-4-2)17-12-8-13-18(14-17)21-15-16-10-6-5-7-11-16/h1,5-8,10-14,19-20H,4,9,15H2,2H3.
What are the key properties of N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine?
N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine has a molecular weight of 279.38 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-phenylmethoxyphenyl)but-3-yn-1-amine is sourced from PubChem (CID 105077579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).