1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol

C14H18ClNO2 — CID 111825607

IUPAC1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-16(10-14(17)11-18-2)9-3-4-12-5-7-13(15)8-6-12/h5-8,14,17H,9-11H2,1-2H3
InChIKeyYVNWVXRRKSPQSN-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.63
Rot. Bonds5

About 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol

1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol (PubChem CID 111825607) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol
PubChem CID111825607
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-16(10-14(17)11-18-2)9-3-4-12-5-7-13(15)8-6-12/h5-8,14,17H,9-11H2,1-2H3
InChIKeyYVNWVXRRKSPQSN-UHFFFAOYSA-N
XLogP1.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.63
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

1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol
CID 54993979
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile
CID 110929641
1-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 103883811
1-[2-(2,4-dichlorophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 62014390
3-(4-chlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54941815
1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 79493100
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile
CID 62030522
2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid
CID 63928196
1-[2-(2,6-dichlorophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 62014776
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
1-[(4-chloro-3-methylphenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 75484188

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol (CID 111825607) is 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol is COCC(O)CN(C)CC#Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol?
The InChIKey is YVNWVXRRKSPQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-16(10-14(17)11-18-2)9-3-4-12-5-7-13(15)8-6-12/h5-8,14,17H,9-11H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol?
1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol has a molecular weight of 267.76 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 111825607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).