N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride

C8H19Cl2N — CID 3049638

IUPACN-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride
SMILESCCCCN(CC)CCCl.Cl
InChIInChI=1S/C8H18ClN.ClH/c1-3-5-7-10(4-2)8-6-9;/h3-8H2,1-2H3;1H
InChIKeyJJDPGPFVTMNKKT-UHFFFAOYSA-N
MW200.15 g/mol
LogP2.77
Rot. Bonds6

About N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride

N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride (PubChem CID 3049638) has the molecular formula C8H19Cl2N and a molecular weight of 200.15 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride
PubChem CID3049638
Molecular FormulaC8H19Cl2N
Molecular Weight200.15 g/mol
Exact Mass199.09
IUPAC NameN-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride
SMILESCCCCN(CC)CCCl.Cl
InChIInChI=1S/C8H18ClN.ClH/c1-3-5-7-10(4-2)8-6-9;/h3-8H2,1-2H3;1H
InChIKeyJJDPGPFVTMNKKT-UHFFFAOYSA-N
XLogP2.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride?
The IUPAC name of N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride (CID 3049638) is N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride?
The canonical SMILES for N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride is CCCCN(CC)CCCl.Cl.
What is the InChIKey of N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride?
The InChIKey is JJDPGPFVTMNKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClN.ClH/c1-3-5-7-10(4-2)8-6-9;/h3-8H2,1-2H3;1H.
What are the key properties of N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride?
N-(2-chloroethyl)-N-ethylbutan-1-amine;hydrochloride has a molecular weight of 200.15 g/mol, XLogP of 2.77, 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-ethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 3049638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).