N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine

C19H18BrN5 — CID 141086374

IUPACN'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1c(-c2nc3ccccc3[nH]2)cnc2ccc(Br)cc12
InChIInChI=1S/C19H18BrN5/c1-21-8-9-22-18-13-10-12(20)6-7-15(13)23-11-14(18)19-24-16-4-2-3-5-17(16)25-19/h2-7,10-11,21H,8-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyPUSJQRDMNFBPCL-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.17
Rot. Bonds5

About N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine

N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine (PubChem CID 141086374) has the molecular formula C19H18BrN5 and a molecular weight of 396.29 g/mol. Its IUPAC name is N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine
PubChem CID141086374
Molecular FormulaC19H18BrN5
Molecular Weight396.29 g/mol
Exact Mass395.07
IUPAC NameN'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1c(-c2nc3ccccc3[nH]2)cnc2ccc(Br)cc12
InChIInChI=1S/C19H18BrN5/c1-21-8-9-22-18-13-10-12(20)6-7-15(13)23-11-14(18)19-24-16-4-2-3-5-17(16)25-19/h2-7,10-11,21H,8-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyPUSJQRDMNFBPCL-UHFFFAOYSA-N
XLogP4.17
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(1H-benzimidazol-2-yl)-7-chloroquinolin-4-yl]-N-methylethane-1,2-diamine
CID 141086325
3-(1H-benzimidazol-2-yl)-6-bromo-N-[(3S)-pyrrolidin-3-yl]quinolin-4-amine
CID 141086349
2-[2-(6-bromo-1H-benzimidazol-2-yl)phenyl]-N-methylethanamine
CID 104547190
3-(1H-benzimidazol-2-yl)-6-chloro-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine
CID 141086265
6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one
CID 136599502
2-(4-bromo-2-propoxyphenyl)-1H-benzimidazole
CID 168554331
methyl 2-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]acetate
CID 168554534
2-(5-bromo-2-methylphenyl)-3H-benzimidazol-5-ol
CID 81432484
3-(1H-benzimidazol-2-yl)-6-fluoroquinolin-4-amine
CID 68765479
2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole
CID 168555083
6-bromo-2-(2-methylphenyl)-1H-benzimidazole
CID 64723328
6-bromo-2-(2-chlorophenyl)-1H-benzimidazole
CID 64723542

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine (CID 141086374) is N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine is CNCCNc1c(-c2nc3ccccc3[nH]2)cnc2ccc(Br)cc12.
What is the InChIKey of N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine?
The InChIKey is PUSJQRDMNFBPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5/c1-21-8-9-22-18-13-10-12(20)6-7-15(13)23-11-14(18)19-24-16-4-2-3-5-17(16)25-19/h2-7,10-11,21H,8-9H2,1H3,(H,22,23)(H,24,25).
What are the key properties of N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine?
N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine has a molecular weight of 396.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 141086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).