3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide

C12H17BrN2O2 — CID 115154174

IUPAC3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CC(C)N)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-8(14)5-12(16)15-7-9-3-4-11(17-2)10(13)6-9/h3-4,6,8H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyDQMFLWOBWPNALI-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.81
Rot. Bonds5

About 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide

3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide (PubChem CID 115154174) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
PubChem CID115154174
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CC(C)N)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-8(14)5-12(16)15-7-9-3-4-11(17-2)10(13)6-9/h3-4,6,8H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyDQMFLWOBWPNALI-UHFFFAOYSA-N
XLogP1.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
3-amino-N-[(4-methoxy-3-methylphenyl)methyl]butanamide
CID 115154159
3-amino-N-[(3-methoxy-4-methylphenyl)methyl]butanamide
CID 119747528
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
3-amino-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]butanamide
CID 119715981
3-amino-N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]butanamide
CID 119734347
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide
CID 115162492
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119678228
1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea
CID 13260652
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide?
The IUPAC name of 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide (CID 115154174) is 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide is COc1ccc(CNC(=O)CC(C)N)cc1Br.
What is the InChIKey of 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide?
The InChIKey is DQMFLWOBWPNALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(14)5-12(16)15-7-9-3-4-11(17-2)10(13)6-9/h3-4,6,8H,5,7,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide?
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide has a molecular weight of 301.18 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 115154174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).