3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine

C10H10ClNO — CID 60802193

IUPAC3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)cc1Cl
InChIInChI=1S/C10H10ClNO/c1-13-10-5-4-8(3-2-6-12)7-9(10)11/h4-5,7H,6,12H2,1H3
InChIKeyQZKMHIWXZOSNCJ-UHFFFAOYSA-N
MW195.65 g/mol
LogP1.66
Rot. Bonds1

About 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine

3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine (PubChem CID 60802193) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
PubChem CID60802193
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)cc1Cl
InChIInChI=1S/C10H10ClNO/c1-13-10-5-4-8(3-2-6-12)7-9(10)11/h4-5,7H,6,12H2,1H3
InChIKeyQZKMHIWXZOSNCJ-UHFFFAOYSA-N
XLogP1.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
CID 60801453
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine
CID 151348570
3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
CID 82077988
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol
CID 54969627
3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 54970018
3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 113437060
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
1-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methyl-methylamino]propan-2-ol
CID 62337153
3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 102983240

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine (CID 60802193) is 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine is COc1ccc(C#CCN)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine?
The InChIKey is QZKMHIWXZOSNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-13-10-5-4-8(3-2-6-12)7-9(10)11/h4-5,7H,6,12H2,1H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine?
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine has a molecular weight of 195.65 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine is sourced from PubChem (CID 60802193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).