N-ethynyl-1-(3-methoxyphenyl)ethanamine

C11H13NO — CID 145298325

IUPACN-ethynyl-1-(3-methoxyphenyl)ethanamine
SMILESC#CNC(C)c1cccc(OC)c1
InChIInChI=1S/C11H13NO/c1-4-12-9(2)10-6-5-7-11(8-10)13-3/h1,5-9,12H,2-3H3
InChIKeyVZJSZXJWUYCCKX-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.94
Rot. Bonds3

About N-ethynyl-1-(3-methoxyphenyl)ethanamine

N-ethynyl-1-(3-methoxyphenyl)ethanamine (PubChem CID 145298325) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is N-ethynyl-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-ethynyl-1-(3-methoxyphenyl)ethanamine
PubChem CID145298325
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC NameN-ethynyl-1-(3-methoxyphenyl)ethanamine
SMILESC#CNC(C)c1cccc(OC)c1
InChIInChI=1S/C11H13NO/c1-4-12-9(2)10-6-5-7-11(8-10)13-3/h1,5-9,12H,2-3H3
InChIKeyVZJSZXJWUYCCKX-UHFFFAOYSA-N
XLogP1.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969
N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047
N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226889
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 81376515
(1S)-N-[(1R)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318714
(1S)-N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318712
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81376233
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81355239
1-methoxy-N-[1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 43191851
N-[(1R)-1-(3-methoxyphenyl)ethyl]ethanesulfonamide
CID 74229134
4-[1-[1-(3-methoxyphenyl)ethylamino]ethyl]phenol
CID 60944294

Frequently Asked Questions

What is the IUPAC name of N-ethynyl-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of N-ethynyl-1-(3-methoxyphenyl)ethanamine (CID 145298325) is N-ethynyl-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for N-ethynyl-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for N-ethynyl-1-(3-methoxyphenyl)ethanamine is C#CNC(C)c1cccc(OC)c1.
What is the InChIKey of N-ethynyl-1-(3-methoxyphenyl)ethanamine?
The InChIKey is VZJSZXJWUYCCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-4-12-9(2)10-6-5-7-11(8-10)13-3/h1,5-9,12H,2-3H3.
What are the key properties of N-ethynyl-1-(3-methoxyphenyl)ethanamine?
N-ethynyl-1-(3-methoxyphenyl)ethanamine has a molecular weight of 175.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethynyl-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 145298325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).