3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine

C15H20ClN — CID 3049696

IUPAC3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine
SMILESCC(C)N(CC#Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C15H20ClN/c1-12(2)17(13(3)4)11-5-6-14-7-9-15(16)10-8-14/h7-10,12-13H,11H2,1-4H3
InChIKeyUIWMMSMQYSULBY-UHFFFAOYSA-N
MW249.78 g/mol
LogP3.81
Rot. Bonds3

About 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine

3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine (PubChem CID 3049696) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine
PubChem CID3049696
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine
SMILESCC(C)N(CC#Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C15H20ClN/c1-12(2)17(13(3)4)11-5-6-14-7-9-15(16)10-8-14/h7-10,12-13H,11H2,1-4H3
InChIKeyUIWMMSMQYSULBY-UHFFFAOYSA-N
XLogP3.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
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-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine?
The IUPAC name of 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine (CID 3049696) is 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine is CC(C)N(CC#Cc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine?
The InChIKey is UIWMMSMQYSULBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c1-12(2)17(13(3)4)11-5-6-14-7-9-15(16)10-8-14/h7-10,12-13H,11H2,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine?
3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine has a molecular weight of 249.78 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine is sourced from PubChem (CID 3049696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).