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

C12H14BrN3O — CID 81381659

IUPAC(1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
SMILESCc1nonc1CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O/c1-8(10-4-3-5-11(13)6-10)14-7-12-9(2)15-17-16-12/h3-6,8,14H,7H2,1-2H3/t8-/m0/s1
InChIKeyNTTQETFGFAKGNR-QMMMGPOBSA-N
MW296.17 g/mol
LogP2.99
Rot. Bonds4

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

(1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine (PubChem CID 81381659) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
PubChem CID81381659
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name(1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
SMILESCc1nonc1CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O/c1-8(10-4-3-5-11(13)6-10)14-7-12-9(2)15-17-16-12/h3-6,8,14H,7H2,1-2H3/t8-/m0/s1
InChIKeyNTTQETFGFAKGNR-QMMMGPOBSA-N
XLogP2.99
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 81404854
(1R)-1-(4-fluorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
CID 81348124
(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81380969
(1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81381287
(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43673323
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-bromophenyl)ethanamine
CID 102836741
1-(3-bromophenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758584
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
(1R)-1-(3-bromophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine
CID 81381748
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
(1R)-1-(3-bromophenyl)-N-[(5-bromo-2-pyridinyl)methyl]ethanamine
CID 81381332

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine (CID 81381659) is (1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine is Cc1nonc1CN[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
The InChIKey is NTTQETFGFAKGNR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(10-4-3-5-11(13)6-10)14-7-12-9(2)15-17-16-12/h3-6,8,14H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine has a molecular weight of 296.17 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 81381659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).