1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine

C14H19N3 — CID 115125150

IUPAC1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine
SMILESCc1ccc(N(C)CCc2cc[nH]c2)c(N)c1
InChIInChI=1S/C14H19N3/c1-11-3-4-14(13(15)9-11)17(2)8-6-12-5-7-16-10-12/h3-5,7,9-10,16H,6,8,15H2,1-2H3
InChIKeyJQCYMHAXJPOHIO-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.58
Rot. Bonds4

About 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine

1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 115125150) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine
PubChem CID115125150
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine
SMILESCc1ccc(N(C)CCc2cc[nH]c2)c(N)c1
InChIInChI=1S/C14H19N3/c1-11-3-4-14(13(15)9-11)17(2)8-6-12-5-7-16-10-12/h3-5,7,9-10,16H,6,8,15H2,1-2H3
InChIKeyJQCYMHAXJPOHIO-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

2-(1H-pyrrol-1-yl)aniline
CID 80123
1H-Indole, 7-(1-piperazinyl)-
CID 3069502
N-(2-benzyl),N-(1-methylpyrrol-2-ylmethyl)amine
CID 2222065
2-Phenylpyrrole
CID 72898
2-(1-Pyrrolyl)benzylamine
CID 707327
2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)aniline
CID 2779962
1H-Pyrrole-2-methanamine, N-(phenylmethyl)-
CID 413448
N-methyl,N-(benzyl),N-(pyrrol-2-ylmethyl)amine
CID 11805737
benzyl(methyl)[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 11806071
N-[(4-methylphenyl)methyl]pyridin-3-amine
CID 292900
3-(1H-Pyrrol-1-Yl)Benzylamine
CID 2776533
1-(4-Methylphenyl)-1H-pyrrole
CID 272426

Frequently Asked Questions

What is the IUPAC name of 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine (CID 115125150) is 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine is Cc1ccc(N(C)CCc2cc[nH]c2)c(N)c1.
What is the InChIKey of 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is JQCYMHAXJPOHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-3-4-14(13(15)9-11)17(2)8-6-12-5-7-16-10-12/h3-5,7,9-10,16H,6,8,15H2,1-2H3.
What are the key properties of 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine?
1-N,4-dimethyl-1-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 1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115125150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).