3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine

C14H12ClN — CID 114498117

IUPAC3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine
SMILESCNCC#Cc1ccc(Cl)c2ccccc12
InChIInChI=1S/C14H12ClN/c1-16-10-4-5-11-8-9-14(15)13-7-3-2-6-12(11)13/h2-3,6-9,16H,10H2,1H3
InChIKeyODMXERXDBIBICY-UHFFFAOYSA-N
MW229.71 g/mol
LogP3.06
Rot. Bonds1

About 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine

3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine (PubChem CID 114498117) has the molecular formula C14H12ClN and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine
PubChem CID114498117
Molecular FormulaC14H12ClN
Molecular Weight229.71 g/mol
Exact Mass229.07
IUPAC Name3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine
SMILESCNCC#Cc1ccc(Cl)c2ccccc12
InChIInChI=1S/C14H12ClN/c1-16-10-4-5-11-8-9-14(15)13-7-3-2-6-12(11)13/h2-3,6-9,16H,10H2,1H3
InChIKeyODMXERXDBIBICY-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine?
The IUPAC name of 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine (CID 114498117) is 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine.
What is the SMILES notation for 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine?
The canonical SMILES for 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine is CNCC#Cc1ccc(Cl)c2ccccc12.
What is the InChIKey of 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine?
The InChIKey is ODMXERXDBIBICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN/c1-16-10-4-5-11-8-9-14(15)13-7-3-2-6-12(11)13/h2-3,6-9,16H,10H2,1H3.
What are the key properties of 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine?
3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine has a molecular weight of 229.71 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloronaphthalen-1-yl)-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 114498117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).