4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline

C17H24Cl2N2 — CID 24847025

IUPAC4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline
SMILESC=CCc1cc(N)cc(CC=C)c1CN(CCCl)CCCl
InChIInChI=1S/C17H24Cl2N2/c1-3-5-14-11-16(20)12-15(6-4-2)17(14)13-21(9-7-18)10-8-19/h3-4,11-12H,1-2,5-10,13,20H2
InChIKeyGOMHSDVCGYCWHD-UHFFFAOYSA-N
MW327.30 g/mol
LogP4.01
Rot. Bonds10

About 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline

4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline (PubChem CID 24847025) has the molecular formula C17H24Cl2N2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline
PubChem CID24847025
Molecular FormulaC17H24Cl2N2
Molecular Weight327.30 g/mol
Exact Mass326.13
IUPAC Name4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline
SMILESC=CCc1cc(N)cc(CC=C)c1CN(CCCl)CCCl
InChIInChI=1S/C17H24Cl2N2/c1-3-5-14-11-16(20)12-15(6-4-2)17(14)13-21(9-7-18)10-8-19/h3-4,11-12H,1-2,5-10,13,20H2
InChIKeyGOMHSDVCGYCWHD-UHFFFAOYSA-N
XLogP4.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline?
The IUPAC name of 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline (CID 24847025) is 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline.
What is the SMILES notation for 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline?
The canonical SMILES for 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline is C=CCc1cc(N)cc(CC=C)c1CN(CCCl)CCCl.
What is the InChIKey of 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline?
The InChIKey is GOMHSDVCGYCWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2/c1-3-5-14-11-16(20)12-15(6-4-2)17(14)13-21(9-7-18)10-8-19/h3-4,11-12H,1-2,5-10,13,20H2.
What are the key properties of 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline?
4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline has a molecular weight of 327.30 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline is sourced from PubChem (CID 24847025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).