(3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one

C14H19NO — CID 58904378

IUPAC(3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one
SMILESC/C=C/c1ccc(C[C@H](NC)C(C)=O)cc1
InChIInChI=1S/C14H19NO/c1-4-5-12-6-8-13(9-7-12)10-14(15-3)11(2)16/h4-9,14-15H,10H2,1-3H3/b5-4+/t14-/m0/s1
InChIKeyJVSFVMUDCPHYGK-NNTXTVRGSA-N
MW217.31 g/mol
LogP2.44
Rot. Bonds5

About (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one

(3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one (PubChem CID 58904378) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one
PubChem CID58904378
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one
SMILESC/C=C/c1ccc(C[C@H](NC)C(C)=O)cc1
InChIInChI=1S/C14H19NO/c1-4-5-12-6-8-13(9-7-12)10-14(15-3)11(2)16/h4-9,14-15H,10H2,1-3H3/b5-4+/t14-/m0/s1
InChIKeyJVSFVMUDCPHYGK-NNTXTVRGSA-N
XLogP2.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
CID 58858482
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene
CID 158715698
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
1-(2-methylpropyl)-4-[(Z)-prop-1-enyl]benzene
CID 142899805
(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid
CID 87405104
1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one
CID 176961743
(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one
CID 158587463
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
N-[3-[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]phenyl]acetamide
CID 58904339
3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid
CID 174252125

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one?
The IUPAC name of (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one (CID 58904378) is (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one?
The canonical SMILES for (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one is C/C=C/c1ccc(C[C@H](NC)C(C)=O)cc1.
What is the InChIKey of (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one?
The InChIKey is JVSFVMUDCPHYGK-NNTXTVRGSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-5-12-6-8-13(9-7-12)10-14(15-3)11(2)16/h4-9,14-15H,10H2,1-3H3/b5-4+/t14-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one?
(3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one has a molecular weight of 217.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one is sourced from PubChem (CID 58904378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).