N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide

C15H22BrNO2 — CID 104555948

IUPACN-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)C(C)CBr)cc1
InChIInChI=1S/C15H22BrNO2/c1-4-5-10-19-14-8-6-13(7-9-14)15(18)17(3)12(2)11-16/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyBXPVNENQEDQZTM-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.72
Rot. Bonds7

About N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide

N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide (PubChem CID 104555948) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide
PubChem CID104555948
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)C(C)CBr)cc1
InChIInChI=1S/C15H22BrNO2/c1-4-5-10-19-14-8-6-13(7-9-14)15(18)17(3)12(2)11-16/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyBXPVNENQEDQZTM-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromopropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104556200
N-(1-bromopropan-2-yl)-N-methyl-4-propan-2-yloxybenzamide
CID 113426450
N-(1-hydroxypropan-2-yl)-N-methyl-4-propoxybenzamide
CID 112548221
N-(1-bromopropan-2-yl)-4-iodo-N-methylbenzamide
CID 104556339
N-(2-aminopropyl)-4-butoxy-N-methylbenzamide
CID 63753762
N-(1-aminopropan-2-yl)-N-methyl-4-(3-methylbutoxy)benzamide
CID 119583468
N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide
CID 104555583
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
4-butoxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61040169
N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide
CID 104555963
N-(azetidin-3-yl)-4-butoxy-N-methylbenzamide
CID 66185454
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide?
The IUPAC name of N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide (CID 104555948) is N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide is CCCCOc1ccc(C(=O)N(C)C(C)CBr)cc1.
What is the InChIKey of N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide?
The InChIKey is BXPVNENQEDQZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-4-5-10-19-14-8-6-13(7-9-14)15(18)17(3)12(2)11-16/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide?
N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide has a molecular weight of 328.25 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide is sourced from PubChem (CID 104555948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).