N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

C14H22BrClN2 — CID 107082448

IUPACN'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C14H22BrClN2/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
InChIKeyGHTCINNSGMJHFK-UHFFFAOYSA-N
MW333.70 g/mol
LogP4.01
Rot. Bonds7

About N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (PubChem CID 107082448) has the molecular formula C14H22BrClN2 and a molecular weight of 333.70 g/mol. Its IUPAC name is N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
PubChem CID107082448
Molecular FormulaC14H22BrClN2
Molecular Weight333.70 g/mol
Exact Mass332.07
IUPAC NameN'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C14H22BrClN2/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
InChIKeyGHTCINNSGMJHFK-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.01
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'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 114846580
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
2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
CID 107080090
2-(2-aminobutyl)-4-chloro-N,N-dipropylaniline
CID 114860263
2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline
CID 107084108
2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 107081165
2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline
CID 107084755
4-chloro-N-ethyl-2-(methylaminomethyl)-N-propylaniline
CID 114847967
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
N'-[2-(2-aminopropyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 55236815
2-(bromomethyl)-4-chloro-N-(2,2-difluoroethyl)-N-methylaniline
CID 107085166

Frequently Asked Questions

What is the IUPAC name of N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (CID 107082448) is N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is CCCN(CCN(C)C)c1ccc(Cl)cc1CBr.
What is the InChIKey of N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The InChIKey is GHTCINNSGMJHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrClN2/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'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine has a molecular weight of 333.70 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 107082448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).