N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine

C7H12ClN — CID 55302834

IUPACN-(2-chloroethyl)-N-ethylprop-2-yn-1-amine
SMILESC#CCN(CC)CCCl
InChIInChI=1S/C7H12ClN/c1-3-6-9(4-2)7-5-8/h1H,4-7H2,2H3
InChIKeyTWGUJDKRWQWXMV-UHFFFAOYSA-N
MW145.63 g/mol
LogP1.18
Rot. Bonds4

About N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine

N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine (PubChem CID 55302834) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethylprop-2-yn-1-amine
PubChem CID55302834
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC NameN-(2-chloroethyl)-N-ethylprop-2-yn-1-amine
SMILESC#CCN(CC)CCCl
InChIInChI=1S/C7H12ClN/c1-3-6-9(4-2)7-5-8/h1H,4-7H2,2H3
InChIKeyTWGUJDKRWQWXMV-UHFFFAOYSA-N
XLogP1.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine (CID 55302834) is N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine is C#CCN(CC)CCCl.
What is the InChIKey of N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine?
The InChIKey is TWGUJDKRWQWXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN/c1-3-6-9(4-2)7-5-8/h1H,4-7H2,2H3.
What are the key properties of N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine?
N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine has a molecular weight of 145.63 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine is sourced from PubChem (CID 55302834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).