3-chloro-2-(chloromethyl)-N,N-dipropylaniline

C13H19Cl2N — CID 28946264

IUPAC3-chloro-2-(chloromethyl)-N,N-dipropylaniline
SMILESCCCN(CCC)c1cccc(Cl)c1CCl
InChIInChI=1S/C13H19Cl2N/c1-3-8-16(9-4-2)13-7-5-6-12(15)11(13)10-14/h5-7H,3-4,8-10H2,1-2H3
InChIKeyNRVYFHXSFVHTKG-UHFFFAOYSA-N
MW260.21 g/mol
LogP4.71
Rot. Bonds6

About 3-chloro-2-(chloromethyl)-N,N-dipropylaniline

3-chloro-2-(chloromethyl)-N,N-dipropylaniline (PubChem CID 28946264) has the molecular formula C13H19Cl2N and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)-N,N-dipropylaniline.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-N,N-dipropylaniline
PubChem CID28946264
Molecular FormulaC13H19Cl2N
Molecular Weight260.21 g/mol
Exact Mass259.09
IUPAC Name3-chloro-2-(chloromethyl)-N,N-dipropylaniline
SMILESCCCN(CCC)c1cccc(Cl)c1CCl
InChIInChI=1S/C13H19Cl2N/c1-3-8-16(9-4-2)13-7-5-6-12(15)11(13)10-14/h5-7H,3-4,8-10H2,1-2H3
InChIKeyNRVYFHXSFVHTKG-UHFFFAOYSA-N
XLogP4.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 43572356
3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline
CID 79476970
N'-[2-(2-aminopropyl)-3-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 63816000
N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline
CID 43281508
2-(aminomethyl)-3-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 61445051
3-chloro-2-(chloromethyl)-N-ethyl-N-phenylaniline
CID 28946393
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile
CID 62497864
3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 43570350
1-N,1-N,8-N,8-N-tetrapropylnaphthalene-1,8-diamine
CID 86051450
3-chloro-2-(chloromethyl)-N-cyclopentyl-N-ethylaniline
CID 43541411
3-chloro-2-(4-chlorophenoxy)-N,N-dipropylaniline
CID 141126096
CID 175921298
CID 175921298

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)-N,N-dipropylaniline?
The IUPAC name of 3-chloro-2-(chloromethyl)-N,N-dipropylaniline (CID 28946264) is 3-chloro-2-(chloromethyl)-N,N-dipropylaniline.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-N,N-dipropylaniline?
The canonical SMILES for 3-chloro-2-(chloromethyl)-N,N-dipropylaniline is CCCN(CCC)c1cccc(Cl)c1CCl.
What is the InChIKey of 3-chloro-2-(chloromethyl)-N,N-dipropylaniline?
The InChIKey is NRVYFHXSFVHTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N/c1-3-8-16(9-4-2)13-7-5-6-12(15)11(13)10-14/h5-7H,3-4,8-10H2,1-2H3.
What are the key properties of 3-chloro-2-(chloromethyl)-N,N-dipropylaniline?
3-chloro-2-(chloromethyl)-N,N-dipropylaniline has a molecular weight of 260.21 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)-N,N-dipropylaniline is sourced from PubChem (CID 28946264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).