2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile

C12H15BrN2O — CID 52983623

IUPAC2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
SMILESCOCCCNC(C#N)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN2O/c1-16-7-3-6-15-12(9-14)10-4-2-5-11(13)8-10/h2,4-5,8,12,15H,3,6-7H2,1H3
InChIKeyKMSREOHBONTVMM-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.64
Rot. Bonds6

About 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile

2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile (PubChem CID 52983623) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
PubChem CID52983623
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
SMILESCOCCCNC(C#N)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN2O/c1-16-7-3-6-15-12(9-14)10-4-2-5-11(13)8-10/h2,4-5,8,12,15H,3,6-7H2,1H3
InChIKeyKMSREOHBONTVMM-UHFFFAOYSA-N
XLogP2.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.64
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

N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
CID 104647522
2-(3-bromophenyl)-2-(methylamino)acetonitrile
CID 43114986
1-(3-bromophenyl)-N-[3-(2-methoxyethoxy)propyl]propan-1-amine
CID 43770902
1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 103178663
2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 112500817
2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104728
4-[1-(3-bromophenyl)ethylamino]butanenitrile
CID 61021299
2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 84816576
(1R)-1-(3-bromophenyl)-N-[2-(2-methoxyethoxy)ethyl]ethanamine
CID 81382702
2-[1-(3-bromophenyl)ethylamino]-N-(3-methoxypropyl)propanamide
CID 60744778
2-(2-methoxyethylamino)-2-(4-methylphenyl)acetonitrile
CID 62542043

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile?
The IUPAC name of 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile (CID 52983623) is 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile?
The canonical SMILES for 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile is COCCCNC(C#N)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile?
The InChIKey is KMSREOHBONTVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-16-7-3-6-15-12(9-14)10-4-2-5-11(13)8-10/h2,4-5,8,12,15H,3,6-7H2,1H3.
What are the key properties of 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile?
2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile has a molecular weight of 283.17 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile is sourced from PubChem (CID 52983623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).