N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine

C18H19Br2N3O — CID 66526522

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine
SMILESCC(C)Oc1c(Br)cc(CNCc2nc3ccccc3[nH]2)cc1Br
InChIInChI=1S/C18H19Br2N3O/c1-11(2)24-18-13(19)7-12(8-14(18)20)9-21-10-17-22-15-5-3-4-6-16(15)23-17/h3-8,11,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyIOAVFTXYRXIZNS-UHFFFAOYSA-N
MW453.18 g/mol
LogP5.16
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine (PubChem CID 66526522) has the molecular formula C18H19Br2N3O and a molecular weight of 453.18 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine
PubChem CID66526522
Molecular FormulaC18H19Br2N3O
Molecular Weight453.18 g/mol
Exact Mass450.99
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine
SMILESCC(C)Oc1c(Br)cc(CNCc2nc3ccccc3[nH]2)cc1Br
InChIInChI=1S/C18H19Br2N3O/c1-11(2)24-18-13(19)7-12(8-14(18)20)9-21-10-17-22-15-5-3-4-6-16(15)23-17/h3-8,11,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyIOAVFTXYRXIZNS-UHFFFAOYSA-N
XLogP5.16
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.18
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529083
N-(1H-benzimidazol-2-ylmethyl)-1-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66526612
3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529005
N-(1H-benzimidazol-2-ylmethyl)-1-(2-bromophenyl)methanamine
CID 78911270
2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine
CID 66527310
4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
CID 78911241
2-(1H-benzimidazol-2-yl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66527326
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739
N-(1H-benzimidazol-2-ylmethyl)propan-2-amine;dihydrochloride
CID 56773634
3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529073
2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66527042
N-(1H-benzimidazol-2-ylmethyl)-1-(5-bromofuran-2-yl)methanamine
CID 78911310

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine (CID 66526522) is N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine is CC(C)Oc1c(Br)cc(CNCc2nc3ccccc3[nH]2)cc1Br.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine?
The InChIKey is IOAVFTXYRXIZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2N3O/c1-11(2)24-18-13(19)7-12(8-14(18)20)9-21-10-17-22-15-5-3-4-6-16(15)23-17/h3-8,11,21H,9-10H2,1-2H3,(H,22,23).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine has a molecular weight of 453.18 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine is sourced from PubChem (CID 66526522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).