N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one

C23H29NO — CID 145487558

IUPACN-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one
SMILESC=C(C)NCc1ccccc1C.CCC(=O)/C=C(\C)c1ccccc1
InChIInChI=1S/C12H14O.C11H15N/c1-3-12(13)9-10(2)11-7-5-4-6-8-11;1-9(2)12-8-11-7-5-4-6-10(11)3/h4-9H,3H2,1-2H3;4-7,12H,1,8H2,2-3H3/b10-9+;
InChIKeyYMRXSXSQVIWUEP-RRABGKBLSA-N
MW335.49 g/mol
LogP5.69
Rot. Bonds6

About N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one

N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one (PubChem CID 145487558) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one
PubChem CID145487558
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC NameN-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one
SMILESC=C(C)NCc1ccccc1C.CCC(=O)/C=C(\C)c1ccccc1
InChIInChI=1S/C12H14O.C11H15N/c1-3-12(13)9-10(2)11-7-5-4-6-8-11;1-9(2)12-8-11-7-5-4-6-10(11)3/h4-9H,3H2,1-2H3;4-7,12H,1,8H2,2-3H3/b10-9+;
InChIKeyYMRXSXSQVIWUEP-RRABGKBLSA-N
XLogP5.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
(E)-N-[(2-fluorophenyl)methyl]-3-phenylbut-2-enamide
CID 110297035
1-N,3-N-bis[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054196
1-chloro-4-phenylpent-3-en-2-one
CID 88656703
2-ethoxy-N-[(2-methylphenyl)methyl]acetamide
CID 60646213
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
(Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid
CID 103239794
(E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide
CID 178170772
2-benzamido-N-[(2-methylphenyl)methyl]benzamide
CID 9488926
4-methyl-3-(3-methylbut-2-en-2-yl)-N-[(2-methylphenyl)methyl]benzamide
CID 144948628
(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide
CID 110616737
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one?
The IUPAC name of N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one (CID 145487558) is N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one.
What is the SMILES notation for N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one?
The canonical SMILES for N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one is C=C(C)NCc1ccccc1C.CCC(=O)/C=C(\C)c1ccccc1.
What is the InChIKey of N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one?
The InChIKey is YMRXSXSQVIWUEP-RRABGKBLSA-N. The full InChI is InChI=1S/C12H14O.C11H15N/c1-3-12(13)9-10(2)11-7-5-4-6-8-11;1-9(2)12-8-11-7-5-4-6-10(11)3/h4-9H,3H2,1-2H3;4-7,12H,1,8H2,2-3H3/b10-9+;.
What are the key properties of N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one?
N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one has a molecular weight of 335.49 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]prop-1-en-2-amine;(E)-5-phenylhex-4-en-3-one is sourced from PubChem (CID 145487558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).