N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide

C15H22BrNO3 — CID 126454756

IUPACN-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide
SMILESCCCC(=O)NC[C@@H](CO)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-3-4-15(19)17-9-12(10-18)7-11-5-6-14(20-2)13(16)8-11/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyUTWNIAPTFMGNMA-LBPRGKRZSA-N
MW344.25 g/mol
LogP2.53
Rot. Bonds8

About N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide

N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide (PubChem CID 126454756) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide
PubChem CID126454756
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide
SMILESCCCC(=O)NC[C@@H](CO)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-3-4-15(19)17-9-12(10-18)7-11-5-6-14(20-2)13(16)8-11/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyUTWNIAPTFMGNMA-LBPRGKRZSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide
CID 115162492
2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
CID 66057473
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
CID 62531151
2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol
CID 115250998
3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861986
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol
CID 66060269
3-(3-bromo-4-methoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]propanamide
CID 46578257
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
CID 115154174

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide?
The IUPAC name of N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide (CID 126454756) is N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide.
What is the SMILES notation for N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide?
The canonical SMILES for N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide is CCCC(=O)NC[C@@H](CO)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide?
The InChIKey is UTWNIAPTFMGNMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-4-15(19)17-9-12(10-18)7-11-5-6-14(20-2)13(16)8-11/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide?
N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide has a molecular weight of 344.25 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide is sourced from PubChem (CID 126454756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).