(E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide

C16H22N2O — CID 115343797

IUPAC(E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(CC1CC1)C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H22N2O/c1-12(2)18(11-14-3-4-14)16(19)10-7-13-5-8-15(17)9-6-13/h5-10,12,14H,3-4,11,17H2,1-2H3/b10-7+
InChIKeyYOEPNMFIGGFHGA-JXMROGBWSA-N
MW258.37 g/mol
LogP2.93
Rot. Bonds5

About (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide

(E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide (PubChem CID 115343797) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide
PubChem CID115343797
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(CC1CC1)C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H22N2O/c1-12(2)18(11-14-3-4-14)16(19)10-7-13-5-8-15(17)9-6-13/h5-10,12,14H,3-4,11,17H2,1-2H3/b10-7+
InChIKeyYOEPNMFIGGFHGA-JXMROGBWSA-N
XLogP2.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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US10584134, Example 3-29
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide (CID 115343797) is (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide is CC(C)N(CC1CC1)C(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is YOEPNMFIGGFHGA-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(2)18(11-14-3-4-14)16(19)10-7-13-5-8-15(17)9-6-13/h5-10,12,14H,3-4,11,17H2,1-2H3/b10-7+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide?
(E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 258.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 115343797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).