[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol

C13H18BrNO2 — CID 115243340

IUPAC[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
SMILESCOc1ccc(N(C)CC2(CO)CC2)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-15(8-13(9-16)5-6-13)10-3-4-12(17-2)11(14)7-10/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyGNWVWKIRIOARBQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.67
Rot. Bonds5

About [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol

[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol (PubChem CID 115243340) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
PubChem CID115243340
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
SMILESCOc1ccc(N(C)CC2(CO)CC2)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-15(8-13(9-16)5-6-13)10-3-4-12(17-2)11(14)7-10/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyGNWVWKIRIOARBQ-UHFFFAOYSA-N
XLogP2.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
CID 115248882
[1-[[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]methyl]cyclopropyl]methanol
CID 115243735
[1-[(5-ethyl-2-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243357
[1-[(4-ethoxy-N,3-dimethylanilino)methyl]cyclobutyl]methanol
CID 115246834
[1-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropyl]methanol
CID 115243345
[1-[(4-ethoxy-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243346
N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201089
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-bromo-4-methoxy-N-methylbenzamide
CID 115272631
3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol
CID 115133943
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
CID 115236332
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclopropyl]methanol
CID 66023451

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol?
The IUPAC name of [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol (CID 115243340) is [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol is COc1ccc(N(C)CC2(CO)CC2)cc1Br.
What is the InChIKey of [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol?
The InChIKey is GNWVWKIRIOARBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-15(8-13(9-16)5-6-13)10-3-4-12(17-2)11(14)7-10/h3-4,7,16H,5-6,8-9H2,1-2H3.
What are the key properties of [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol?
[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol has a molecular weight of 300.20 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol is sourced from PubChem (CID 115243340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).