4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline

C17H20Cl2N2 — CID 141389552

IUPAC4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cc2ccc(N(CCl)CCl)cc2)cc1
InChIInChI=1S/C17H20Cl2N2/c1-20(2)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)21(12-18)13-19/h3-10H,11-13H2,1-2H3
InChIKeySUDGKKIGNKYTND-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.54
Rot. Bonds6

About 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline

4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline (PubChem CID 141389552) has the molecular formula C17H20Cl2N2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline
PubChem CID141389552
Molecular FormulaC17H20Cl2N2
Molecular Weight323.27 g/mol
Exact Mass322.10
IUPAC Name4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cc2ccc(N(CCl)CCl)cc2)cc1
InChIInChI=1S/C17H20Cl2N2/c1-20(2)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)21(12-18)13-19/h3-10H,11-13H2,1-2H3
InChIKeySUDGKKIGNKYTND-UHFFFAOYSA-N
XLogP4.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 7567
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;toluene
CID 70469901
[4-(dimethylamino)phenyl]methyl-λ2-stannane
CID 174712145
4-[4-[[4-[4-(diethylamino)phenyl]phenyl]methyl]phenyl]-N,N-diethylaniline
CID 57112514
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
2-[4-(dimethylamino)phenyl]acetaldehyde
CID 15114335
4-(aminomethyl)-N,N-dimethylaniline;methane;dihydrochloride
CID 123134602
1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 10512500
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
4-(chloromethyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 43617033
4-[[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;hydrochloride
CID 173140957
4-[(2-ethenylphenyl)methyl]-N,N-dimethylaniline
CID 130274462

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline (CID 141389552) is 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline is CN(C)c1ccc(Cc2ccc(N(CCl)CCl)cc2)cc1.
What is the InChIKey of 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline?
The InChIKey is SUDGKKIGNKYTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2/c1-20(2)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)21(12-18)13-19/h3-10H,11-13H2,1-2H3.
What are the key properties of 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline?
4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline has a molecular weight of 323.27 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(chloromethyl)amino]phenyl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 141389552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).