2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine

C11H16N4 — CID 123347129

IUPAC2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(N)c(N2CCCC2)cc1N
InChIInChI=1S/C11H16N4/c12-7-8-5-10(14)11(6-9(8)13)15-3-1-2-4-15/h5-7,12H,1-4,13-14H2/b12-7+
InChIKeyHLCFVMYFGXLPAC-KPKJPENVSA-N
MW204.28 g/mol
LogP1.45
Rot. Bonds2

About 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine

2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine (PubChem CID 123347129) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine
PubChem CID123347129
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(N)c(N2CCCC2)cc1N
InChIInChI=1S/C11H16N4/c12-7-8-5-10(14)11(6-9(8)13)15-3-1-2-4-15/h5-7,12H,1-4,13-14H2/b12-7+
InChIKeyHLCFVMYFGXLPAC-KPKJPENVSA-N
XLogP1.45
TPSA79.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-2-pyrrolidin-1-ylaniline
CID 130536593
4,5-dimethoxy-2-piperidin-1-ylaniline
CID 616846
2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine
CID 144847529
1-(2,4,5-tripyrrolidin-1-ylphenyl)pyrrolidine
CID 86233327
6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445706
3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 123942612
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine
CID 178012054
2-(azepan-1-yl)-5-fluoroaniline
CID 6485407
5-fluoro-2-piperidin-1-ylaniline
CID 6485403
2-(azocan-1-yl)-5-fluoroaniline
CID 28799703
methanamine;2-pyrrolidin-1-ylaniline
CID 143665772

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine?
The IUPAC name of 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine (CID 123347129) is 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine is [H]/N=C/c1cc(N)c(N2CCCC2)cc1N.
What is the InChIKey of 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine?
The InChIKey is HLCFVMYFGXLPAC-KPKJPENVSA-N. The full InChI is InChI=1S/C11H16N4/c12-7-8-5-10(14)11(6-9(8)13)15-3-1-2-4-15/h5-7,12H,1-4,13-14H2/b12-7+.
What are the key properties of 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine?
2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine has a molecular weight of 204.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine is sourced from PubChem (CID 123347129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).