2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine

C14H24ClN3 — CID 113334302

IUPAC2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine
SMILESCCCN(CCN(C)C)c1cc(Cl)c(N)cc1C
InChIInChI=1S/C14H24ClN3/c1-5-6-18(8-7-17(3)4)14-10-12(15)13(16)9-11(14)2/h9-10H,5-8,16H2,1-4H3
InChIKeyYHYYYABOFUIPQK-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.01
Rot. Bonds6

About 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine

2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine (PubChem CID 113334302) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine
PubChem CID113334302
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine
SMILESCCCN(CCN(C)C)c1cc(Cl)c(N)cc1C
InChIInChI=1S/C14H24ClN3/c1-5-6-18(8-7-17(3)4)14-10-12(15)13(16)9-11(14)2/h9-10H,5-8,16H2,1-4H3
InChIKeyYHYYYABOFUIPQK-UHFFFAOYSA-N
XLogP3.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine
CID 115554375
2-(4-amino-5-chloro-2-methyl-N-propylanilino)ethanol
CID 115554676
2-chloro-4-N-cyclopropyl-5-methyl-4-N-propylbenzene-1,4-diamine
CID 115554545
2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine
CID 115554998
2-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-propylbenzene-1,2-diamine
CID 62378190
N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 114846580
3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile
CID 115554948
2-chloro-4-N,5-dimethyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 113334402
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
CID 63087550
4-N-[2-(dimethylamino)ethyl]-4-N-propylbenzene-1,2,4-triamine
CID 106750685
2-(4-amino-5-chloro-N,2-dimethylanilino)acetamide
CID 115554562
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
CID 63088812

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine (CID 113334302) is 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine is CCCN(CCN(C)C)c1cc(Cl)c(N)cc1C.
What is the InChIKey of 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine?
The InChIKey is YHYYYABOFUIPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-5-6-18(8-7-17(3)4)14-10-12(15)13(16)9-11(14)2/h9-10H,5-8,16H2,1-4H3.
What are the key properties of 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine?
2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine has a molecular weight of 269.82 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 113334302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).