N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine

C12H16N2O — CID 2123291

IUPACN-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine
SMILESCOc1cccc(CNC2=NCCC2)c1
InChIInChI=1S/C12H16N2O/c1-15-11-5-2-4-10(8-11)9-14-12-6-3-7-13-12/h2,4-5,8H,3,6-7,9H2,1H3,(H,13,14)
InChIKeyGGFQUOSIBJNIBX-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.98
Rot. Bonds3

About N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine

N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 2123291) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID2123291
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine
SMILESCOc1cccc(CNC2=NCCC2)c1
InChIInChI=1S/C12H16N2O/c1-15-11-5-2-4-10(8-11)9-14-12-6-3-7-13-12/h2,4-5,8H,3,6-7,9H2,1H3,(H,13,14)
InChIKeyGGFQUOSIBJNIBX-UHFFFAOYSA-N
XLogP1.98
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine (CID 2123291) is N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine is COc1cccc(CNC2=NCCC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is GGFQUOSIBJNIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-15-11-5-2-4-10(8-11)9-14-12-6-3-7-13-12/h2,4-5,8H,3,6-7,9H2,1H3,(H,13,14).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine?
N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 204.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 2123291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).