2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine

C13H21ClN2 — CID 115554375

IUPAC2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine
SMILESCCCN(CCC)c1cc(Cl)c(N)cc1C
InChIInChI=1S/C13H21ClN2/c1-4-6-16(7-5-2)13-9-11(14)12(15)8-10(13)3/h8-9H,4-7,15H2,1-3H3
InChIKeyWQYUYXHDFUUIOY-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.86
Rot. Bonds5

About 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine

2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine (PubChem CID 115554375) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine
PubChem CID115554375
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine
SMILESCCCN(CCC)c1cc(Cl)c(N)cc1C
InChIInChI=1S/C13H21ClN2/c1-4-6-16(7-5-2)13-9-11(14)12(15)8-10(13)3/h8-9H,4-7,15H2,1-3H3
InChIKeyWQYUYXHDFUUIOY-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-5-chloro-2-methyl-N-propylanilino)ethanol
CID 115554676
2-chloro-4-N-[2-(dimethylamino)ethyl]-5-methyl-4-N-propylbenzene-1,4-diamine
CID 113334302
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-chloro-4,5-dimethylaniline
CID 53416768
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
2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 82949127
2-(4-amino-5-chloro-N,2-dimethylanilino)acetamide
CID 115554562
2-chloro-4-methyl-N,N-dipropylaniline
CID 142078199
4-butoxy-2-chloro-5-methylaniline
CID 115555294
3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 115554767

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine (CID 115554375) is 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine is CCCN(CCC)c1cc(Cl)c(N)cc1C.
What is the InChIKey of 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine?
The InChIKey is WQYUYXHDFUUIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-4-6-16(7-5-2)13-9-11(14)12(15)8-10(13)3/h8-9H,4-7,15H2,1-3H3.
What are the key properties of 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine?
2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine has a molecular weight of 240.78 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine is sourced from PubChem (CID 115554375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).