1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol

C15H22N2O2 — CID 54993979

IUPAC1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1cccc(C#CCN)c1
InChIInChI=1S/C15H22N2O2/c1-17(11-15(18)12-19-2)10-14-6-3-5-13(9-14)7-4-8-16/h3,5-6,9,15,18H,8,10-12,16H2,1-2H3
InChIKeyFGQRHCBEOAEXLE-UHFFFAOYSA-N
MW262.35 g/mol
LogP0.44
Rot. Bonds6

About 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol

1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol (PubChem CID 54993979) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol
PubChem CID54993979
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1cccc(C#CCN)c1
InChIInChI=1S/C15H22N2O2/c1-17(11-15(18)12-19-2)10-14-6-3-5-13(9-14)7-4-8-16/h3,5-6,9,15,18H,8,10-12,16H2,1-2H3
InChIKeyFGQRHCBEOAEXLE-UHFFFAOYSA-N
XLogP0.44
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[methyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 62015545
1-[(3,4-dimethylphenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016738
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154209
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine
CID 55008747
1-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methyl-methylamino]propan-2-ol
CID 62337153
1-[(4-chloro-3-methylphenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 75484188
1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol
CID 111825607
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
CID 79161987
[3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]-piperidin-1-ylmethanone
CID 111432744
1-methoxy-3-[methyl(pyridin-4-ylmethyl)amino]propan-2-ol
CID 62016328
1-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 103883811

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol (CID 54993979) is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol is COCC(O)CN(C)Cc1cccc(C#CCN)c1.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol?
The InChIKey is FGQRHCBEOAEXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-17(11-15(18)12-19-2)10-14-6-3-5-13(9-14)7-4-8-16/h3,5-6,9,15,18H,8,10-12,16H2,1-2H3.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol?
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol has a molecular weight of 262.35 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 54993979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).