(E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide

C15H17N3O — CID 106416857

IUPAC(E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide
SMILESCn1cccc1CNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H17N3O/c1-18-9-3-6-14(18)11-17-15(19)8-7-12-4-2-5-13(16)10-12/h2-10H,11,16H2,1H3,(H,17,19)/b8-7+
InChIKeyJNSCWCWPYVDDOR-BQYQJAHWSA-N
MW255.32 g/mol
LogP1.94
Rot. Bonds4

About (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide

(E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide (PubChem CID 106416857) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide
PubChem CID106416857
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name(E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide
SMILESCn1cccc1CNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H17N3O/c1-18-9-3-6-14(18)11-17-15(19)8-7-12-4-2-5-13(16)10-12/h2-10H,11,16H2,1H3,(H,17,19)/b8-7+
InChIKeyJNSCWCWPYVDDOR-BQYQJAHWSA-N
XLogP1.94
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-[(4-hydroxyphenyl)methyl]prop-2-enamide
CID 114332120
(E)-3-(3-aminophenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 115343692
(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
CID 115342686
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 115342604
(E)-3-(3-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 115344051
(E)-3-(3-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 115344130
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide (CID 106416857) is (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide is Cn1cccc1CNC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide?
The InChIKey is JNSCWCWPYVDDOR-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17N3O/c1-18-9-3-6-14(18)11-17-15(19)8-7-12-4-2-5-13(16)10-12/h2-10H,11,16H2,1H3,(H,17,19)/b8-7+.
What are the key properties of (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide?
(E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide has a molecular weight of 255.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 106416857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).