4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide

C16H24BrNO3 — CID 62520654

IUPAC4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide
SMILESCCC(CC)(CO)NC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C16H24BrNO3/c1-3-16(4-2,12-19)18-15(20)6-5-11-21-14-9-7-13(17)8-10-14/h7-10,19H,3-6,11-12H2,1-2H3,(H,18,20)
InChIKeyUTYPPENWGPVNNB-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.28
Rot. Bonds9

About 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide

4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide (PubChem CID 62520654) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide
PubChem CID62520654
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide
SMILESCCC(CC)(CO)NC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C16H24BrNO3/c1-3-16(4-2,12-19)18-15(20)6-5-11-21-14-9-7-13(17)8-10-14/h7-10,19H,3-6,11-12H2,1-2H3,(H,18,20)
InChIKeyUTYPPENWGPVNNB-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
CID 103890959
N-[3-(aminomethyl)pentan-3-yl]-5-(4-bromophenoxy)pentanamide;hydrochloride
CID 119568938
2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid
CID 79789268
3-(4-bromophenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64558336
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 103602252
N-[3-(aminomethyl)pentan-3-yl]-4-phenoxybutanamide;hydrochloride
CID 119568655
4-(4-acetylphenoxy)-N-[3-(aminomethyl)pentan-3-yl]butanamide;hydrochloride
CID 119569106
N-[3-(aminomethyl)pentan-3-yl]-2-(4-bromophenoxy)acetamide
CID 119569073
N-(1-amino-2,3-dimethylbutan-2-yl)-5-(4-bromophenoxy)pentanamide
CID 119605778
3-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 107843409
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]pentanamide
CID 62519658
4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
CID 83030063

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide?
The IUPAC name of 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide (CID 62520654) is 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide?
The canonical SMILES for 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide is CCC(CC)(CO)NC(=O)CCCOc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide?
The InChIKey is UTYPPENWGPVNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-3-16(4-2,12-19)18-15(20)6-5-11-21-14-9-7-13(17)8-10-14/h7-10,19H,3-6,11-12H2,1-2H3,(H,18,20).
What are the key properties of 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide?
4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide has a molecular weight of 358.28 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide is sourced from PubChem (CID 62520654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).