1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile

C13H15BrN2 — CID 115242459

IUPAC1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CNCCc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H15BrN2/c14-12-3-1-11(2-4-12)5-8-16-10-13(9-15)6-7-13/h1-4,16H,5-8,10H2
InChIKeyYKZFTPGQKGVMHK-UHFFFAOYSA-N
MW279.18 g/mol
LogP2.88
Rot. Bonds5

About 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile

1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242459) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242459
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CNCCc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H15BrN2/c14-12-3-1-11(2-4-12)5-8-16-10-13(9-15)6-7-13/h1-4,16H,5-8,10H2
InChIKeyYKZFTPGQKGVMHK-UHFFFAOYSA-N
XLogP2.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(4-ethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242451
1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242454
1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242478
1-[[2-(3-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242532
3-[[2-(4-ethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248124
3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248128
1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242493
3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248168
1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242542
1-[[2-(2-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242531
3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248125
methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate
CID 115247650

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile (CID 115242459) is 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile is N#CC1(CNCCc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is YKZFTPGQKGVMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c14-12-3-1-11(2-4-12)5-8-16-10-13(9-15)6-7-13/h1-4,16H,5-8,10H2.
What are the key properties of 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 279.18 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).