2-[3-(benzylamino)propoxy]-4-bromobenzonitrile

C17H17BrN2O — CID 114907120

IUPAC2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1OCCCNCc1ccccc1
InChIInChI=1S/C17H17BrN2O/c18-16-8-7-15(12-19)17(11-16)21-10-4-9-20-13-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10,13H2
InChIKeyVDQVRUOSALSUIP-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.88
Rot. Bonds7

About 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile

2-[3-(benzylamino)propoxy]-4-bromobenzonitrile (PubChem CID 114907120) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
PubChem CID114907120
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1OCCCNCc1ccccc1
InChIInChI=1S/C17H17BrN2O/c18-16-8-7-15(12-19)17(11-16)21-10-4-9-20-13-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10,13H2
InChIKeyVDQVRUOSALSUIP-UHFFFAOYSA-N
XLogP3.88
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.88
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

4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile
CID 114783165
4-bromo-2-(2-phenoxyethoxy)benzonitrile
CID 114902339
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
CID 115402837
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
CID 114783255
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
N-benzyl-4-(3-bromophenoxy)butan-1-amine
CID 2183434
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
N-benzyl-10-(6-bromonaphthalen-2-yl)oxydecan-1-amine;hydrochloride
CID 10229043

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile?
The IUPAC name of 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile (CID 114907120) is 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile.
What is the SMILES notation for 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile?
The canonical SMILES for 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile is N#Cc1ccc(Br)cc1OCCCNCc1ccccc1.
What is the InChIKey of 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile?
The InChIKey is VDQVRUOSALSUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-16-8-7-15(12-19)17(11-16)21-10-4-9-20-13-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10,13H2.
What are the key properties of 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile?
2-[3-(benzylamino)propoxy]-4-bromobenzonitrile has a molecular weight of 345.24 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylamino)propoxy]-4-bromobenzonitrile is sourced from PubChem (CID 114907120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).