2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile

C12H15BrN2 — CID 62047839

IUPAC2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)Cc1ccccc1Br
InChIInChI=1S/C12H15BrN2/c1-10(2)15(8-7-14)9-11-5-3-4-6-12(11)13/h3-6,10H,8-9H2,1-2H3
InChIKeyWSWMADWQRJLCNK-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.18
Rot. Bonds4

About 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile

2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile (PubChem CID 62047839) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile
PubChem CID62047839
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)Cc1ccccc1Br
InChIInChI=1S/C12H15BrN2/c1-10(2)15(8-7-14)9-11-5-3-4-6-12(11)13/h3-6,10H,8-9H2,1-2H3
InChIKeyWSWMADWQRJLCNK-UHFFFAOYSA-N
XLogP3.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 62047660
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 65317662
3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide
CID 54998442
2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile
CID 114381594
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
N-[(2-bromophenyl)methyl]-N-methylprop-2-yn-1-amine
CID 13430
2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 78983119
1-[2-[[(2-bromophenyl)methyl-methylamino]methyl]phenyl]-N-methylmethanamine
CID 62437137
1,1-bis[(2-bromophenyl)methyl]hydrazine
CID 175527496
1-bromo-2-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzene
CID 115969609
N-[(2-bromophenyl)methyl]-1,1,1-trideuterio-N-(trideuteriomethyl)methanamine
CID 155291918

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile?
The IUPAC name of 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile (CID 62047839) is 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile?
The canonical SMILES for 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile is CC(C)N(CC#N)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile?
The InChIKey is WSWMADWQRJLCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-10(2)15(8-7-14)9-11-5-3-4-6-12(11)13/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile?
2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile has a molecular weight of 267.17 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile is sourced from PubChem (CID 62047839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).