(2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine

C10H17Cl2N — CID 135220109

IUPAC(2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine
SMILESC/C=C\C(=C/C)N(CCCl)CCCl
InChIInChI=1S/C10H17Cl2N/c1-3-5-10(4-2)13(8-6-11)9-7-12/h3-5H,6-9H2,1-2H3/b5-3-,10-4+
InChIKeyIUCUXXZZTVDFOX-FJQHFOHYSA-N
MW222.16 g/mol
LogP3.25
Rot. Bonds6

About (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine

(2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine (PubChem CID 135220109) has the molecular formula C10H17Cl2N and a molecular weight of 222.16 g/mol. Its IUPAC name is (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine
PubChem CID135220109
Molecular FormulaC10H17Cl2N
Molecular Weight222.16 g/mol
Exact Mass221.07
IUPAC Name(2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine
SMILESC/C=C\C(=C/C)N(CCCl)CCCl
InChIInChI=1S/C10H17Cl2N/c1-3-5-10(4-2)13(8-6-11)9-7-12/h3-5H,6-9H2,1-2H3/b5-3-,10-4+
InChIKeyIUCUXXZZTVDFOX-FJQHFOHYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-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 (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine?
The IUPAC name of (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine (CID 135220109) is (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine.
What is the SMILES notation for (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine?
The canonical SMILES for (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine is C/C=C\C(=C/C)N(CCCl)CCCl.
What is the InChIKey of (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine?
The InChIKey is IUCUXXZZTVDFOX-FJQHFOHYSA-N. The full InChI is InChI=1S/C10H17Cl2N/c1-3-5-10(4-2)13(8-6-11)9-7-12/h3-5H,6-9H2,1-2H3/b5-3-,10-4+.
What are the key properties of (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine?
(2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine has a molecular weight of 222.16 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N,N-bis(2-chloroethyl)hexa-2,4-dien-3-amine is sourced from PubChem (CID 135220109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).