2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine

C18H23ClN4 — CID 174514250

IUPAC2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine
SMILESCc1ccc(N2CCNCC2)c(N)c1NCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4/c1-13-5-6-16(23-9-7-21-8-10-23)17(20)18(13)22-12-14-3-2-4-15(19)11-14/h2-6,11,21-22H,7-10,12,20H2,1H3
InChIKeyUUUGCTKSSHCJHK-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.25
Rot. Bonds4

About 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine

2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine (PubChem CID 174514250) has the molecular formula C18H23ClN4 and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine
PubChem CID174514250
Molecular FormulaC18H23ClN4
Molecular Weight330.86 g/mol
Exact Mass330.16
IUPAC Name2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine
SMILESCc1ccc(N2CCNCC2)c(N)c1NCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4/c1-13-5-6-16(23-9-7-21-8-10-23)17(20)18(13)22-12-14-3-2-4-15(19)11-14/h2-6,11,21-22H,7-10,12,20H2,1H3
InChIKeyUUUGCTKSSHCJHK-UHFFFAOYSA-N
XLogP3.25
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
CID 162658647
1-(5-chloro-2-methylphenyl)piperazine
CID 693767
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CID 91802765
N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
CID 67147376
1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599192
5-N-[(3-chlorophenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine
CID 62537746
5-N-[(3-chlorophenyl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66029512
N-[(3-chlorophenyl)methyl]-2,6-diethylaniline
CID 4712071
3-N-[(3-chlorophenyl)methyl]-1,4-dimethylidenenaphthalene-2,3-diamine
CID 155327556
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
CID 113458621
N-[(3-aminophenyl)methyl]-5-chloro-2-methylaniline
CID 83960754
2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533701

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine (CID 174514250) is 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine is Cc1ccc(N2CCNCC2)c(N)c1NCc1cccc(Cl)c1.
What is the InChIKey of 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine?
The InChIKey is UUUGCTKSSHCJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4/c1-13-5-6-16(23-9-7-21-8-10-23)17(20)18(13)22-12-14-3-2-4-15(19)11-14/h2-6,11,21-22H,7-10,12,20H2,1H3.
What are the key properties of 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine?
2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine has a molecular weight of 330.86 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine is sourced from PubChem (CID 174514250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).