4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine

C13H20ClN3 — CID 89275971

IUPAC4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine
SMILESCNc1cc(N2CCC(C)CC2)c(Cl)cc1N
InChIInChI=1S/C13H20ClN3/c1-9-3-5-17(6-4-9)13-8-12(16-2)11(15)7-10(13)14/h7-9,16H,3-6,15H2,1-2H3
InChIKeyNVMGMAUYPHCXFG-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.20
Rot. Bonds2

About 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine

4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine (PubChem CID 89275971) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine
PubChem CID89275971
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine
SMILESCNc1cc(N2CCC(C)CC2)c(Cl)cc1N
InChIInChI=1S/C13H20ClN3/c1-9-3-5-17(6-4-9)13-8-12(16-2)11(15)7-10(13)14/h7-9,16H,3-6,15H2,1-2H3
InChIKeyNVMGMAUYPHCXFG-UHFFFAOYSA-N
XLogP3.20
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-4-(4-methylpiperidin-1-yl)aniline
CID 937604
5-Chloro-2-(4-methyl-1-piperazinyl)benzenamine
CID 2104082
2-Chloro-5-(4-methyl-1-piperidinyl)-4-nitroaniline
CID 2921571
5-Chloro-2-(4-ethylpiperazin-1-yl)aniline
CID 2566080
3-Chloro-4-(4-methylpiperazin-1-yl)aniline
CID 820343
2-Chloro-4-nitro-5-piperazin-1-ylaniline
CID 2918662
3-Chloro-2-(4-ethylpiperazin-1-yl)aniline
CID 952390
3-Chloro-4-(4-propylpiperazin-1-yl)aniline
CID 4770983
1-chloro-8-methyl-5H,6H,6aH,7H,8H,9H,10H-pyrido(1,2-a)quinoxaline
CID 114426916
3-Chloro-2-(4-methylpiperidin-1-yl)aniline
CID 1079271
3-Chloro-2-(4-methylpiperazin-1-yl)aniline
CID 3152081
3-Chloro-4-(4-ethylpiperazin-1-yl)aniline
CID 934345

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine (CID 89275971) is 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine is CNc1cc(N2CCC(C)CC2)c(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine?
The InChIKey is NVMGMAUYPHCXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-9-3-5-17(6-4-9)13-8-12(16-2)11(15)7-10(13)14/h7-9,16H,3-6,15H2,1-2H3.
What are the key properties of 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine?
4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine has a molecular weight of 253.78 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine is sourced from PubChem (CID 89275971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).