N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine

C13H17NO — CID 81372969

IUPACN-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCN[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C13H17NO/c1-4-5-9-14-11(2)12-7-6-8-13(10-12)15-3/h6-8,10-11,14H,9H2,1-3H3/t11-/m1/s1
InChIKeyOJAABNLFZQCTSE-LLVKDONJSA-N
MW203.28 g/mol
LogP2.37
Rot. Bonds4

About N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine

N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine (PubChem CID 81372969) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
PubChem CID81372969
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC NameN-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCN[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C13H17NO/c1-4-5-9-14-11(2)12-7-6-8-13(10-12)15-3/h6-8,10-11,14H,9H2,1-3H3/t11-/m1/s1
InChIKeyOJAABNLFZQCTSE-LLVKDONJSA-N
XLogP2.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.37
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

N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047
N-ethynyl-1-(3-methoxyphenyl)ethanamine
CID 145298325
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
1-N-[1-(3-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913145
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-1-ol
CID 104881509
1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-2-ol
CID 81373628
(1R)-N-(cycloheptylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81375787
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373348
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine
CID 107900149
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 81373833

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine?
The IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine (CID 81372969) is N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine?
The canonical SMILES for N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine is CC#CCN[C@H](C)c1cccc(OC)c1.
What is the InChIKey of N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine?
The InChIKey is OJAABNLFZQCTSE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-5-9-14-11(2)12-7-6-8-13(10-12)15-3/h6-8,10-11,14H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine?
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine has a molecular weight of 203.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine is sourced from PubChem (CID 81372969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).