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

C12H14ClN3O — CID 81378296

IUPAC(1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
SMILESCc1nonc1CN[C@@H](C)c1ccccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-8(10-5-3-4-6-11(10)13)14-7-12-9(2)15-17-16-12/h3-6,8,14H,7H2,1-2H3/t8-/m0/s1
InChIKeyKUBAWWLUGVGJHA-QMMMGPOBSA-N
MW251.72 g/mol
LogP2.88
Rot. Bonds4

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

(1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine (PubChem CID 81378296) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
PubChem CID81378296
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name(1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
SMILESCc1nonc1CN[C@@H](C)c1ccccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-8(10-5-3-4-6-11(10)13)14-7-12-9(2)15-17-16-12/h3-6,8,14H,7H2,1-2H3/t8-/m0/s1
InChIKeyKUBAWWLUGVGJHA-QMMMGPOBSA-N
XLogP2.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81374522
1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 54964828
(1R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401851
(1S)-1-(2-chlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103916398
1-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 22483034
(1R)-1-(4-fluorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
CID 81348124
(1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 81378017
(1S)-1-(2-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81377691
(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81378218
(1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
CID 81381659
1-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 22483271
1-(2-chlorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 55139743

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine (CID 81378296) is (1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine is Cc1nonc1CN[C@@H](C)c1ccccc1Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
The InChIKey is KUBAWWLUGVGJHA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8(10-5-3-4-6-11(10)13)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-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
(1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine has a molecular weight of 251.72 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 81378296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).