N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine

C21H17Br2N3 — CID 58480674

IUPACN,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine
SMILESBrc1cccc(CN(Cc2cccc(Br)c2)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C21H17Br2N3/c22-17-5-1-3-15(9-17)12-26(13-16-4-2-6-18(23)10-16)19-7-8-20-21(11-19)25-14-24-20/h1-11,14H,12-13H2,(H,24,25)
InChIKeyPKVPNEGDNXQLLT-UHFFFAOYSA-N
MW471.20 g/mol
LogP6.29
Rot. Bonds5

About N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine

N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine (PubChem CID 58480674) has the molecular formula C21H17Br2N3 and a molecular weight of 471.20 g/mol. Its IUPAC name is N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine
PubChem CID58480674
Molecular FormulaC21H17Br2N3
Molecular Weight471.20 g/mol
Exact Mass468.98
IUPAC NameN,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine
SMILESBrc1cccc(CN(Cc2cccc(Br)c2)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C21H17Br2N3/c22-17-5-1-3-15(9-17)12-26(13-16-4-2-6-18(23)10-16)19-7-8-20-21(11-19)25-14-24-20/h1-11,14H,12-13H2,(H,24,25)
InChIKeyPKVPNEGDNXQLLT-UHFFFAOYSA-N
XLogP6.29
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.20
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine?
The IUPAC name of N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine (CID 58480674) is N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine?
The canonical SMILES for N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine is Brc1cccc(CN(Cc2cccc(Br)c2)c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine?
The InChIKey is PKVPNEGDNXQLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2N3/c22-17-5-1-3-15(9-17)12-26(13-16-4-2-6-18(23)10-16)19-7-8-20-21(11-19)25-14-24-20/h1-11,14H,12-13H2,(H,24,25).
What are the key properties of N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine?
N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine has a molecular weight of 471.20 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(3-bromophenyl)methyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 58480674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).