N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

C14H22Cl2N2 — CID 114846580

IUPACN'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)c1ccc(Cl)cc1CCl
InChIInChI=1S/C14H22Cl2N2/c1-4-7-18(9-8-17(2)3)14-6-5-13(16)10-12(14)11-15/h5-6,10H,4,7-9,11H2,1-3H3
InChIKeySQPQOHPQMQKMTM-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.86
Rot. Bonds7

About N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (PubChem CID 114846580) has the molecular formula C14H22Cl2N2 and a molecular weight of 289.25 g/mol. Its IUPAC name is N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
PubChem CID114846580
Molecular FormulaC14H22Cl2N2
Molecular Weight289.25 g/mol
Exact Mass288.12
IUPAC NameN'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)c1ccc(Cl)cc1CCl
InChIInChI=1S/C14H22Cl2N2/c1-4-7-18(9-8-17(2)3)14-6-5-13(16)10-12(14)11-15/h5-6,10H,4,7-9,11H2,1-3H3
InChIKeySQPQOHPQMQKMTM-UHFFFAOYSA-N
XLogP3.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107082448
N'-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 114850409
4-chloro-2-(ethylaminomethyl)-N,N-dipropylaniline
CID 114847374
4-chloro-2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 114846318
2-(2-aminobutyl)-4-chloro-N,N-dipropylaniline
CID 114860263
4-chloro-N-ethyl-2-(methylaminomethyl)-N-propylaniline
CID 114847967
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
CID 63087550
N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995199
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
CID 63088812
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine
CID 113334302
4-chloro-2-(ethylaminomethyl)-N-methyl-N-propylaniline
CID 114848022

Frequently Asked Questions

What is the IUPAC name of N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (CID 114846580) is N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is CCCN(CCN(C)C)c1ccc(Cl)cc1CCl.
What is the InChIKey of N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The InChIKey is SQPQOHPQMQKMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N2/c1-4-7-18(9-8-17(2)3)14-6-5-13(16)10-12(14)11-15/h5-6,10H,4,7-9,11H2,1-3H3.
What are the key properties of N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine has a molecular weight of 289.25 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 114846580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).