2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine

C14H19N3 — CID 115126153

IUPAC2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine
SMILESCc1cccc(N)c1N(C)CCc1cc[nH]c1
InChIInChI=1S/C14H19N3/c1-11-4-3-5-13(15)14(11)17(2)9-7-12-6-8-16-10-12/h3-6,8,10,16H,7,9,15H2,1-2H3
InChIKeyPVEPONXDIJDFPM-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.58
Rot. Bonds4

About 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine

2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 115126153) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine
PubChem CID115126153
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine
SMILESCc1cccc(N)c1N(C)CCc1cc[nH]c1
InChIInChI=1S/C14H19N3/c1-11-4-3-5-13(15)14(11)17(2)9-7-12-6-8-16-10-12/h3-6,8,10,16H,7,9,15H2,1-2H3
InChIKeyPVEPONXDIJDFPM-UHFFFAOYSA-N
XLogP2.58
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine
CID 115125150
2-N,3-dimethyl-2-N-(4-methylpentyl)benzene-1,2-diamine
CID 115126142
2-N-ethyl-2-N,3-dimethylbenzene-1,2-diamine
CID 115550058
2-N-(2-cyclohexylethyl)-2-N,3-dimethylbenzene-1,2-diamine
CID 115126165
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-2-(1H-pyrrol-3-yl)ethanamine
CID 115213082
2-N-[(4-methoxyphenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 115550202
N'-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine
CID 19855595
3-methyl-2-N,2-N-dipropylbenzene-1,2-diamine
CID 115549884
4-amino-1-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-2-ol
CID 117039305
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 107108366
2-N-[(2-bromophenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 113333707
2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]acetaldehyde
CID 115223392

Frequently Asked Questions

What is the IUPAC name of 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine (CID 115126153) is 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine is Cc1cccc(N)c1N(C)CCc1cc[nH]c1.
What is the InChIKey of 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is PVEPONXDIJDFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-4-3-5-13(15)14(11)17(2)9-7-12-6-8-16-10-12/h3-6,8,10,16H,7,9,15H2,1-2H3.
What are the key properties of 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine?
2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 229.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-dimethyl-2-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115126153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).