3-methyl-4-pyrrol-1-ylaniline;hydrochloride

C11H13ClN2 — CID 46735979

IUPAC3-methyl-4-pyrrol-1-ylaniline;hydrochloride
SMILESCc1cc(N)ccc1-n1cccc1.Cl
InChIInChI=1S/C11H12N2.ClH/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13;/h2-8H,12H2,1H3;1H
InChIKeyFLSPBNQXXAEGHY-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.79
Rot. Bonds1

About 3-methyl-4-pyrrol-1-ylaniline;hydrochloride

3-methyl-4-pyrrol-1-ylaniline;hydrochloride (PubChem CID 46735979) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-methyl-4-pyrrol-1-ylaniline;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-pyrrol-1-ylaniline;hydrochloride
PubChem CID46735979
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name3-methyl-4-pyrrol-1-ylaniline;hydrochloride
SMILESCc1cc(N)ccc1-n1cccc1.Cl
InChIInChI=1S/C11H12N2.ClH/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13;/h2-8H,12H2,1H3;1H
InChIKeyFLSPBNQXXAEGHY-UHFFFAOYSA-N
XLogP2.79
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 10607787
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
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3-methyl-4-(5-methyltetrazol-1-yl)aniline
CID 3186687
3-methyl-4-(2-methylbenzimidazol-1-yl)aniline
CID 82513326
6-(4-amino-2-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 21433188
2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione
CID 43123740
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline
CID 61440602
4-(8-azaspiro[4.5]decan-8-yl)-3-methylaniline
CID 63160515
3-methyl-4-(3-pyrazol-1-ylpropyl)aniline
CID 69216404
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylaniline
CID 16642516
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-pyrrol-1-ylaniline;hydrochloride?
The IUPAC name of 3-methyl-4-pyrrol-1-ylaniline;hydrochloride (CID 46735979) is 3-methyl-4-pyrrol-1-ylaniline;hydrochloride.
What is the SMILES notation for 3-methyl-4-pyrrol-1-ylaniline;hydrochloride?
The canonical SMILES for 3-methyl-4-pyrrol-1-ylaniline;hydrochloride is Cc1cc(N)ccc1-n1cccc1.Cl.
What is the InChIKey of 3-methyl-4-pyrrol-1-ylaniline;hydrochloride?
The InChIKey is FLSPBNQXXAEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.ClH/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13;/h2-8H,12H2,1H3;1H.
What are the key properties of 3-methyl-4-pyrrol-1-ylaniline;hydrochloride?
3-methyl-4-pyrrol-1-ylaniline;hydrochloride has a molecular weight of 208.69 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pyrrol-1-ylaniline;hydrochloride is sourced from PubChem (CID 46735979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).