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

C15H21Cl2N — CID 3049695

IUPAC3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride
SMILESCC(C)N(CC#Cc1ccc(Cl)cc1)C(C)C.Cl
InChIInChI=1S/C15H20ClN.ClH/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;1H
InChIKeyXOYAPZTWNQJHQD-UHFFFAOYSA-N
MW286.25 g/mol
LogP4.23
Rot. Bonds3

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

3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride (PubChem CID 3049695) has the molecular formula C15H21Cl2N and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride
PubChem CID3049695
Molecular FormulaC15H21Cl2N
Molecular Weight286.25 g/mol
Exact Mass285.11
IUPAC Name3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride
SMILESCC(C)N(CC#Cc1ccc(Cl)cc1)C(C)C.Cl
InChIInChI=1S/C15H20ClN.ClH/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;1H
InChIKeyXOYAPZTWNQJHQD-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Clofilium
CID 2798
LY 97119
CID 194450
2-Propyn-1-amine, N,N-bis(1-methylethyl)-3-phenyl-
CID 3049692
Propylamine, 3-(p-chlorophenyl)-N,N-dimethyl-, hydrochloride
CID 115924
4-(4-Chlorophenyl)but-2-ynyl-triethylazanium iodide
CID 13660265
[(Z)-4-(4-chlorophenyl)but-2-enyl]-trimethylazanium chloride
CID 44279339
3-(4-Chlorophenyl)prop-2-ynyl-diethyl-heptylazanium
CID 72793306
N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine
CID 72793378
N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine
CID 72793385
N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine
CID 72793442
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine
CID 72793514
N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine
CID 72793518

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride (CID 3049695) is 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride is CC(C)N(CC#Cc1ccc(Cl)cc1)C(C)C.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride?
The InChIKey is XOYAPZTWNQJHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN.ClH/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;1H.
What are the key properties of 3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride?
3-(4-chlorophenyl)-N,N-di(propan-2-yl)prop-2-yn-1-amine;hydrochloride has a molecular weight of 286.25 g/mol, XLogP of 4.23, 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;hydrochloride is sourced from PubChem (CID 3049695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).