(1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine

C14H17BrN2O — CID 81383318

IUPAC(1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
SMILESCc1noc(C)c1CN[C@@H](C)c1ccccc1Br
InChIInChI=1S/C14H17BrN2O/c1-9(12-6-4-5-7-14(12)15)16-8-13-10(2)17-18-11(13)3/h4-7,9,16H,8H2,1-3H3/t9-/m0/s1
InChIKeyNFYVVGCITRMGQY-VIFPVBQESA-N
MW309.21 g/mol
LogP3.90
Rot. Bonds4

About (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine

(1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine (PubChem CID 81383318) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
PubChem CID81383318
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name(1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
SMILESCc1noc(C)c1CN[C@@H](C)c1ccccc1Br
InChIInChI=1S/C14H17BrN2O/c1-9(12-6-4-5-7-14(12)15)16-8-13-10(2)17-18-11(13)3/h4-7,9,16H,8H2,1-3H3/t9-/m0/s1
InChIKeyNFYVVGCITRMGQY-VIFPVBQESA-N
XLogP3.90
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dibromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 79236475
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-ethoxyphenyl)ethanamine
CID 79237158
(1R)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81383005
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43223377
N-[1-(2-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139654
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 43183580
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-pyridin-3-ylethanamine
CID 43183550
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]-5-fluorophenol
CID 79236061
1-(2-bromophenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 43223395
(1R)-1-(2-bromophenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81379629
(1S)-1-(2-bromophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81383017
(1R)-1-(2-bromophenyl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81378611

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine (CID 81383318) is (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine is Cc1noc(C)c1CN[C@@H](C)c1ccccc1Br.
What is the InChIKey of (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine?
The InChIKey is NFYVVGCITRMGQY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-9(12-6-4-5-7-14(12)15)16-8-13-10(2)17-18-11(13)3/h4-7,9,16H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine?
(1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine has a molecular weight of 309.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 81383318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).