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

C13H17NO — CID 103846287

IUPACN-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
SMILESC#CCCNCCc1cccc(OC)c1
InChIInChI=1S/C13H17NO/c1-3-4-9-14-10-8-12-6-5-7-13(11-12)15-2/h1,5-7,11,14H,4,8-10H2,2H3
InChIKeyGWUXHWDZNGIIDL-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.85
Rot. Bonds6

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

N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine (PubChem CID 103846287) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
PubChem CID103846287
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
SMILESC#CCCNCCc1cccc(OC)c1
InChIInChI=1S/C13H17NO/c1-3-4-9-14-10-8-12-6-5-7-13(11-12)15-2/h1,5-7,11,14H,4,8-10H2,2H3
InChIKeyGWUXHWDZNGIIDL-UHFFFAOYSA-N
XLogP1.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.85
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

N'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 114009157
2-cyclopropyl-N-[2-(3-methoxyphenyl)ethyl]ethanamine
CID 107852145
N-[2-[2-(3-methoxyphenyl)ethylamino]ethyl]acetamide
CID 107852146
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 107852059
2-(3-methoxyphenyl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 107852157
3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234271
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
2-(3-methoxyphenyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
CID 107852103
2-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 39357471

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine (CID 103846287) is N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine is C#CCCNCCc1cccc(OC)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine?
The InChIKey is GWUXHWDZNGIIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-4-9-14-10-8-12-6-5-7-13(11-12)15-2/h1,5-7,11,14H,4,8-10H2,2H3.
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine?
N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine has a molecular weight of 203.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine is sourced from PubChem (CID 103846287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).