[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine

C12H16N2 — CID 176925512

IUPAC[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCC1=C(C2C=CC(CN)=CC2)CC=N1
InChIInChI=1S/C12H16N2/c1-9-12(6-7-14-9)11-4-2-10(8-13)3-5-11/h2-4,7,11H,5-6,8,13H2,1H3
InChIKeySAFGTEJUZZDBHZ-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.20
Rot. Bonds2

About [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine

[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 176925512) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine
PubChem CID176925512
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCC1=C(C2C=CC(CN)=CC2)CC=N1
InChIInChI=1S/C12H16N2/c1-9-12(6-7-14-9)11-4-2-10(8-13)3-5-11/h2-4,7,11H,5-6,8,13H2,1H3
InChIKeySAFGTEJUZZDBHZ-UHFFFAOYSA-N
XLogP2.20
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine (CID 176925512) is [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine is CC1=C(C2C=CC(CN)=CC2)CC=N1.
What is the InChIKey of [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is SAFGTEJUZZDBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-9-12(6-7-14-9)11-4-2-10(8-13)3-5-11/h2-4,7,11H,5-6,8,13H2,1H3.
What are the key properties of [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine?
[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 188.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 176925512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).