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

C17H26Cl4N2 — CID 24847024

IUPAC4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride
SMILESC=CCc1cc(N)cc(CC=C)c1CN(CCCl)CCCl.Cl.Cl
InChIInChI=1S/C17H24Cl2N2.2ClH/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;2*1H
InChIKeyJOYSBFANYMORFS-UHFFFAOYSA-N
MW400.22 g/mol
LogP4.85
Rot. Bonds10

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

4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride (PubChem CID 24847024) has the molecular formula C17H26Cl4N2 and a molecular weight of 400.22 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride
PubChem CID24847024
Molecular FormulaC17H26Cl4N2
Molecular Weight400.22 g/mol
Exact Mass398.09
IUPAC Name4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride
SMILESC=CCc1cc(N)cc(CC=C)c1CN(CCCl)CCCl.Cl.Cl
InChIInChI=1S/C17H24Cl2N2.2ClH/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;2*1H
InChIKeyJOYSBFANYMORFS-UHFFFAOYSA-N
XLogP4.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 54.85
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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Related Compounds

4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline
CID 24847025
N-(2-chloroethyl)-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 11971939
3,4-dichloro-2,6-bis(prop-2-enyl)aniline
CID 88739383
4-[[4-amino-3,5-bis(prop-2-enyl)phenyl]methyl]-2,6-bis(prop-2-enyl)aniline
CID 66694747
5-amino-2-hydroxy-3-prop-2-enylbenzoic acid
CID 67985196
3-amino-2,6-bis(prop-2-enyl)phenol
CID 158258478
2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride
CID 23616897
3-prop-2-enylquinolin-2-amine;hydrochloride
CID 69457689
2,3,9,10-tetrakis(prop-2-enyl)pentacene
CID 173239709
4-chloro-3-[(dipropylamino)methyl]aniline
CID 43169077
[3-chloro-2-fluoro-5,6-bis(prop-2-enyl)phenyl]hydrazine
CID 175395544
4-(chloromethyl)-2,6-bis(prop-2-enyl)phenol
CID 70573204

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride?
The IUPAC name of 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride (CID 24847024) is 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride.
What is the SMILES notation for 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride?
The canonical SMILES for 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride is C=CCc1cc(N)cc(CC=C)c1CN(CCCl)CCCl.Cl.Cl.
What is the InChIKey of 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride?
The InChIKey is JOYSBFANYMORFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2.2ClH/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;2*1H.
What are the key properties of 4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride?
4-[bis(2-chloroethyl)aminomethyl]-3,5-bis(prop-2-enyl)aniline;dihydrochloride has a molecular weight of 400.22 g/mol, XLogP of 4.85, 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;dihydrochloride is sourced from PubChem (CID 24847024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).