N-(2-chloroethyl)-N-propylpropan-1-amine

C8H18ClN — CID 20646

IUPACN-(2-chloroethyl)-N-propylpropan-1-amine
SMILESCCCN(CCC)CCCl
InChIInChI=1S/C8H18ClN/c1-3-6-10(7-4-2)8-5-9/h3-8H2,1-2H3
InChIKeyQKWHKHPUGFKVCP-UHFFFAOYSA-N
MW163.69 g/mol
LogP2.35
Rot. Bonds6

About N-(2-chloroethyl)-N-propylpropan-1-amine

N-(2-chloroethyl)-N-propylpropan-1-amine (PubChem CID 20646) has the molecular formula C8H18ClN and a molecular weight of 163.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-propylpropan-1-amine
PubChem CID20646
Molecular FormulaC8H18ClN
Molecular Weight163.69 g/mol
Exact Mass163.11
IUPAC NameN-(2-chloroethyl)-N-propylpropan-1-amine
SMILESCCCN(CCC)CCCl
InChIInChI=1S/C8H18ClN/c1-3-6-10(7-4-2)8-5-9/h3-8H2,1-2H3
InChIKeyQKWHKHPUGFKVCP-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.69
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Chloropropyldimethylamine hydrochloride
CID 94294
2-Chloroethyldiisopropylammonium chloride
CID 77942
Diethylaminoethyl chloride
CID 13364
Diethylaminopropyl chloride, hydrochloride
CID 145749
N,N-Bis(2-chloroethyl)-1-butanamine
CID 39224
3-Chloropropyl(diethyl)amine
CID 66918
2-(Diisopropylamino)ethyl chloride
CID 7312
Propylamine, N-(2-chloroethyl)-N-ethyl-, hydrochloride
CID 202692
N,N-Bis(2-chloroethyl)propan-1-amine hydrochloride
CID 217306
Propylamine, N,N-bis(2-chloroethyl)-
CID 69309
2-Chloropropyl(diethyl)amine
CID 102482
2-Chloropropyldimethylamine
CID 92738

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-propylpropan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-propylpropan-1-amine (CID 20646) is N-(2-chloroethyl)-N-propylpropan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-propylpropan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-propylpropan-1-amine is CCCN(CCC)CCCl.
What is the InChIKey of N-(2-chloroethyl)-N-propylpropan-1-amine?
The InChIKey is QKWHKHPUGFKVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClN/c1-3-6-10(7-4-2)8-5-9/h3-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-propylpropan-1-amine?
N-(2-chloroethyl)-N-propylpropan-1-amine has a molecular weight of 163.69 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-propylpropan-1-amine is sourced from PubChem (CID 20646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).