2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine

C12H15ClN2O — CID 115062127

IUPAC2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
SMILESNCCC1=NC(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C12H15ClN2O/c13-10-3-1-9(2-4-10)7-11-8-16-12(15-11)5-6-14/h1-4,11H,5-8,14H2
InChIKeySEYDTCKWDYHWSS-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine

2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine (PubChem CID 115062127) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
PubChem CID115062127
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
SMILESNCCC1=NC(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C12H15ClN2O/c13-10-3-1-9(2-4-10)7-11-8-16-12(15-11)5-6-14/h1-4,11H,5-8,14H2
InChIKeySEYDTCKWDYHWSS-UHFFFAOYSA-N
XLogP2.03
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanamine
CID 115062097
2-[4-[(4-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
CID 115062125
(4S)-4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59323764
2-[4-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 115062245
4-[(4-chlorophenyl)methyl]-2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,3-oxazole
CID 59504765
[4-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanamine
CID 115062086
4-[(4-chlorophenyl)methoxymethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 68714803
2-[4-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
CID 84672468
(4S)-4-benzyl-2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazole
CID 697622
[4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanamine
CID 115062079
(4S)-4-benzyl-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole
CID 130474058
3-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)propan-1-amine
CID 115061130

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine (CID 115062127) is 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine is NCCC1=NC(Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine?
The InChIKey is SEYDTCKWDYHWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c13-10-3-1-9(2-4-10)7-11-8-16-12(15-11)5-6-14/h1-4,11H,5-8,14H2.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine?
2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine has a molecular weight of 238.72 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine is sourced from PubChem (CID 115062127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).