3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline

C13H16Cl3N — CID 59057609

IUPAC3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline
SMILESCC=Cc1ccc(N(CCCl)CCCl)cc1Cl
InChIInChI=1S/C13H16Cl3N/c1-2-3-11-4-5-12(10-13(11)16)17(8-6-14)9-7-15/h2-5,10H,6-9H2,1H3
InChIKeyDSMJKCCBRUBEOO-UHFFFAOYSA-N
MW292.64 g/mol
LogP4.66
Rot. Bonds6

About 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline

3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline (PubChem CID 59057609) has the molecular formula C13H16Cl3N and a molecular weight of 292.64 g/mol. Its IUPAC name is 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline.

Molecular Properties

Compound Name3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline
PubChem CID59057609
Molecular FormulaC13H16Cl3N
Molecular Weight292.64 g/mol
Exact Mass291.03
IUPAC Name3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline
SMILESCC=Cc1ccc(N(CCCl)CCCl)cc1Cl
InChIInChI=1S/C13H16Cl3N/c1-2-3-11-4-5-12(10-13(11)16)17(8-6-14)9-7-15/h2-5,10H,6-9H2,1H3
InChIKeyDSMJKCCBRUBEOO-UHFFFAOYSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline?
The IUPAC name of 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline (CID 59057609) is 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline.
What is the SMILES notation for 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline?
The canonical SMILES for 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline is CC=Cc1ccc(N(CCCl)CCCl)cc1Cl.
What is the InChIKey of 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline?
The InChIKey is DSMJKCCBRUBEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N/c1-2-3-11-4-5-12(10-13(11)16)17(8-6-14)9-7-15/h2-5,10H,6-9H2,1H3.
What are the key properties of 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline?
3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline has a molecular weight of 292.64 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline is sourced from PubChem (CID 59057609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).