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

C16H22BrN3O2 — CID 35155826

IUPAC(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCOc1ccc(Br)cc1CN(C)[C@@H](C)c1nc(C(C)C)no1
InChIInChI=1S/C16H22BrN3O2/c1-10(2)15-18-16(22-19-15)11(3)20(4)9-12-8-13(17)6-7-14(12)21-5/h6-8,10-11H,9H2,1-5H3/t11-/m0/s1
InChIKeyTZFGEWIWSJAHAQ-NSHDSACASA-N
MW368.28 g/mol
LogP4.16
Rot. Bonds6

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

(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 35155826) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID35155826
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCOc1ccc(Br)cc1CN(C)[C@@H](C)c1nc(C(C)C)no1
InChIInChI=1S/C16H22BrN3O2/c1-10(2)15-18-16(22-19-15)11(3)20(4)9-12-8-13(17)6-7-14(12)21-5/h6-8,10-11H,9H2,1-5H3/t11-/m0/s1
InChIKeyTZFGEWIWSJAHAQ-NSHDSACASA-N
XLogP4.16
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 95282474
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137594
N-[(3,4-dichlorophenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 78848057
3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040347
5-[1-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 60541049
(1R)-1-(2-methoxyphenyl)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 94104056
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylbutan-1-amine
CID 54971591
5-[(1S)-1-[(R)-(5-fluoro-2-methoxyphenyl)methylsulfinyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 95330475
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870844
(2S)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 52519987
2-[(5-bromo-2-methoxyphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 30983525
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 157084252

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine (CID 35155826) is (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine is COc1ccc(Br)cc1CN(C)[C@@H](C)c1nc(C(C)C)no1.
What is the InChIKey of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is TZFGEWIWSJAHAQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-10(2)15-18-16(22-19-15)11(3)20(4)9-12-8-13(17)6-7-14(12)21-5/h6-8,10-11H,9H2,1-5H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine?
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 368.28 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 35155826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).