N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine

C8H14ClN — CID 19993809

IUPACN-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)C(C)Cl
InChIInChI=1S/C8H14ClN/c1-4-6-10(7-5-2)8(3)9/h4-5,8H,1-2,6-7H2,3H3
InChIKeyAPNCBCNLZISISR-UHFFFAOYSA-N
MW159.66 g/mol
LogP2.25
Rot. Bonds5

About N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine

N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine (PubChem CID 19993809) has the molecular formula C8H14ClN and a molecular weight of 159.66 g/mol. Its IUPAC name is N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound NameN-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine
PubChem CID19993809
Molecular FormulaC8H14ClN
Molecular Weight159.66 g/mol
Exact Mass159.08
IUPAC NameN-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)C(C)Cl
InChIInChI=1S/C8H14ClN/c1-4-6-10(7-5-2)8(3)9/h4-5,8H,1-2,6-7H2,3H3
InChIKeyAPNCBCNLZISISR-UHFFFAOYSA-N
XLogP2.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.66
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine 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-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine (CID 19993809) is N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine is C=CCN(CC=C)C(C)Cl.
What is the InChIKey of N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is APNCBCNLZISISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN/c1-4-6-10(7-5-2)8(3)9/h4-5,8H,1-2,6-7H2,3H3.
What are the key properties of N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine?
N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 159.66 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroethyl)-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 19993809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).