N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride

C14H20ClN — CID 45127578

IUPACN,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
SMILESCCN(CC)CC#Cc1cccc(C)c1.Cl
InChIInChI=1S/C14H19N.ClH/c1-4-15(5-2)11-7-10-14-9-6-8-13(3)12-14;/h6,8-9,12H,4-5,11H2,1-3H3;1H
InChIKeyQHYAXTSITXZWRU-UHFFFAOYSA-N
MW237.77 g/mol
LogP3.11
Rot. Bonds3

About N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride

N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride (PubChem CID 45127578) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
PubChem CID45127578
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC NameN,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
SMILESCCN(CC)CC#Cc1cccc(C)c1.Cl
InChIInChI=1S/C14H19N.ClH/c1-4-15(5-2)11-7-10-14-9-6-8-13(3)12-14;/h6,8-9,12H,4-5,11H2,1-3H3;1H
InChIKeyQHYAXTSITXZWRU-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 53.11
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 N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride?
The IUPAC name of N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride (CID 45127578) is N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride is CCN(CC)CC#Cc1cccc(C)c1.Cl.
What is the InChIKey of N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride?
The InChIKey is QHYAXTSITXZWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.ClH/c1-4-15(5-2)11-7-10-14-9-6-8-13(3)12-14;/h6,8-9,12H,4-5,11H2,1-3H3;1H.
What are the key properties of N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride?
N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride has a molecular weight of 237.77 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 45127578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).