N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide

C11H13BrClNO2 — CID 115162492

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide
SMILESCOc1ccc(CNC(=O)CCCl)cc1Br
InChIInChI=1S/C11H13BrClNO2/c1-16-10-3-2-8(6-9(10)12)7-14-11(15)4-5-13/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeyGOPVNHCMCPDBHM-UHFFFAOYSA-N
MW306.59 g/mol
LogP2.70
Rot. Bonds5

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

N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide (PubChem CID 115162492) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide
PubChem CID115162492
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide
SMILESCOc1ccc(CNC(=O)CCCl)cc1Br
InChIInChI=1S/C11H13BrClNO2/c1-16-10-3-2-8(6-9(10)12)7-14-11(15)4-5-13/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeyGOPVNHCMCPDBHM-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
CID 115154174
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide
CID 126454756
3-chloro-N-[(5-fluoro-2-methoxyphenyl)methyl]propanamide
CID 115162483
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
CID 82110952
2-[(3-bromo-4-methoxyphenyl)methylamino]oxyacetamide
CID 112672945
3-(3-bromo-4-methoxyphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 35678444
1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea
CID 13260652
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide (CID 115162492) is N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide is COc1ccc(CNC(=O)CCCl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide?
The InChIKey is GOPVNHCMCPDBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-16-10-3-2-8(6-9(10)12)7-14-11(15)4-5-13/h2-3,6H,4-5,7H2,1H3,(H,14,15).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide?
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide has a molecular weight of 306.59 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide is sourced from PubChem (CID 115162492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).