N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

C15H21BrN2O2 — CID 100645014

IUPACN-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC
InChIInChI=1S/C15H21BrN2O2/c1-4-6-14(19)18(11(2)15(20)17-3)10-12-7-5-8-13(16)9-12/h5,7-9,11H,4,6,10H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyXUZWURXTXIXPFB-NSHDSACASA-N
MW341.25 g/mol
LogP2.71
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100645014) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100645014
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC
InChIInChI=1S/C15H21BrN2O2/c1-4-6-14(19)18(11(2)15(20)17-3)10-12-7-5-8-13(16)9-12/h5,7-9,11H,4,6,10H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyXUZWURXTXIXPFB-NSHDSACASA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
CID 100643653
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100730996
N-[(3-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 133196173
(2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-methylpropanamide
CID 100645230
(2R)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-methylpropanamide
CID 100645054
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100641853
N-[(3-bromophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100523057
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257594
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644017
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 132623804
2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612461

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 100645014) is N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is XUZWURXTXIXPFB-NSHDSACASA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-4-6-14(19)18(11(2)15(20)17-3)10-12-7-5-8-13(16)9-12/h5,7-9,11H,4,6,10H2,1-3H3,(H,17,20)/t11-/m0/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 341.25 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100645014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).