N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide

C12H16BrNO2 — CID 104555963

IUPACN-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)C(C)CBr)c1
InChIInChI=1S/C12H16BrNO2/c1-9(8-13)14(2)12(15)10-5-4-6-11(7-10)16-3/h4-7,9H,8H2,1-3H3
InChIKeyFJMOECYSTXMQLM-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.55
Rot. Bonds4

About N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide

N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide (PubChem CID 104555963) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide
PubChem CID104555963
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)C(C)CBr)c1
InChIInChI=1S/C12H16BrNO2/c1-9(8-13)14(2)12(15)10-5-4-6-11(7-10)16-3/h4-7,9H,8H2,1-3H3
InChIKeyFJMOECYSTXMQLM-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-methoxy-N-methylbenzamide
CID 15816607
2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
CID 54925820
N-(2-bromoethyl)-N-ethyl-3-methoxybenzamide
CID 80659973
N,N-dihydroxy-3-methoxybenzamide
CID 91426750
3-methoxy-N,N-dipropylbenzamide
CID 669439
3-bromo-N-(1-bromopropan-2-yl)-4-fluoro-N-methylbenzamide
CID 107956806
N-(1-bromopropan-2-yl)-N-methyl-4-propan-2-yloxybenzamide
CID 113426450
N-(1-bromopropan-2-yl)-3-chloro-4-hydroxy-N-methylbenzamide
CID 104555993
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide
CID 63393651
methyl 2-[(3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 54941995

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide?
The IUPAC name of N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide (CID 104555963) is N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide is COc1cccc(C(=O)N(C)C(C)CBr)c1.
What is the InChIKey of N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide?
The InChIKey is FJMOECYSTXMQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9(8-13)14(2)12(15)10-5-4-6-11(7-10)16-3/h4-7,9H,8H2,1-3H3.
What are the key properties of N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide?
N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide has a molecular weight of 286.17 g/mol, XLogP of 2.55, 4 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)-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 104555963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).