(1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine

C17H18N2O — CID 28655941

IUPAC(1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC#CCOc1ccccc1CN[C@@H](C)c1cccnc1
InChIInChI=1S/C17H18N2O/c1-3-11-20-17-9-5-4-7-16(17)13-19-14(2)15-8-6-10-18-12-15/h1,4-10,12,14,19H,11,13H2,2H3/t14-/m0/s1
InChIKeyMCPCZXZHCBEGGW-AWEZNQCLSA-N
MW266.34 g/mol
LogP2.94
Rot. Bonds6

About (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine

(1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 28655941) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine
PubChem CID28655941
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC#CCOc1ccccc1CN[C@@H](C)c1cccnc1
InChIInChI=1S/C17H18N2O/c1-3-11-20-17-9-5-4-7-16(17)13-19-14(2)15-8-6-10-18-12-15/h1,4-10,12,14,19H,11,13H2,2H3/t14-/m0/s1
InChIKeyMCPCZXZHCBEGGW-AWEZNQCLSA-N
XLogP2.94
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81407639
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
(1R)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648846
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
N-(1-pyridin-3-ylethyl)prop-2-yn-1-amine
CID 43176996
1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 62048226
2-methoxy-6-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenol
CID 28655237
(1S)-N-[(2,3-dichlorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28655829
1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 113472717
1-pyridin-4-yl-N-[(2-pyridin-3-yloxyphenyl)methyl]ethanamine
CID 86787310
2-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 43078385

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine (CID 28655941) is (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine is C#CCOc1ccccc1CN[C@@H](C)c1cccnc1.
What is the InChIKey of (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is MCPCZXZHCBEGGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O/c1-3-11-20-17-9-5-4-7-16(17)13-19-14(2)15-8-6-10-18-12-15/h1,4-10,12,14,19H,11,13H2,2H3/t14-/m0/s1.
What are the key properties of (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine?
(1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine has a molecular weight of 266.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 28655941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).