1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile

C14H17BrN2O — CID 115242478

IUPAC1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(CCNCC2(C#N)CC2)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-13-3-2-11(8-12(13)15)4-7-17-10-14(9-16)5-6-14/h2-3,8,17H,4-7,10H2,1H3
InChIKeyAIVAPJUIMKUUOS-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.89
Rot. Bonds6

About 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile

1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242478) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242478
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(CCNCC2(C#N)CC2)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-13-3-2-11(8-12(13)15)4-7-17-10-14(9-16)5-6-14/h2-3,8,17H,4-7,10H2,1H3
InChIKeyAIVAPJUIMKUUOS-UHFFFAOYSA-N
XLogP2.89
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242493
1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242459
1-[[2-(4-ethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242451
1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242542
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
1-[[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242514
1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65394935
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
CID 115173251
1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242210
1-[[(2-methoxy-5-methylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242207
2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208373
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242214

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile (CID 115242478) is 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile is COc1ccc(CCNCC2(C#N)CC2)cc1Br.
What is the InChIKey of 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is AIVAPJUIMKUUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-18-13-3-2-11(8-12(13)15)4-7-17-10-14(9-16)5-6-14/h2-3,8,17H,4-7,10H2,1H3.
What are the key properties of 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 309.21 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).