N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine

C13H17NO — CID 81370404

IUPACN-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine
SMILESC#CCCN[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C13H17NO/c1-4-5-10-14-11(2)12-6-8-13(15-3)9-7-12/h1,6-9,11,14H,5,10H2,2-3H3/t11-/m0/s1
InChIKeyYHGBVPKZFWVJTM-NSHDSACASA-N
MW203.28 g/mol
LogP2.37
Rot. Bonds5

About N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine

N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine (PubChem CID 81370404) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine
PubChem CID81370404
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine
SMILESC#CCCN[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C13H17NO/c1-4-5-10-14-11(2)12-6-8-13(15-3)9-7-12/h1,6-9,11,14H,5,10H2,2-3H3/t11-/m0/s1
InChIKeyYHGBVPKZFWVJTM-NSHDSACASA-N
XLogP2.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 81371404
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 83155306
3-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 81370417
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530
N,N'-bis[1-(6-methoxynaphthalen-2-yl)ethyl]ethane-1,2-diamine
CID 23154308
N-[1-(4-methoxyphenyl)ethyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43191156
N-[(1R)-1-(4-methoxyphenyl)ethyl]but-3-en-1-amine
CID 71661481
4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 81371223
ethane;N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 143132018
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-methoxyphenyl)ethanamine
CID 104562502
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 81371134
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 81370452

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine (CID 81370404) is N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine is C#CCCN[C@@H](C)c1ccc(OC)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine?
The InChIKey is YHGBVPKZFWVJTM-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO/c1-4-5-10-14-11(2)12-6-8-13(15-3)9-7-12/h1,6-9,11,14H,5,10H2,2-3H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine?
N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine has a molecular weight of 203.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine is sourced from PubChem (CID 81370404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).