N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine

C25H30BrN3 — CID 59135471

IUPACN-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine
SMILESCc1ccc2c(c1)nc(C)n2C1CCC(NC[C@H]2Cc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C25H30BrN3/c1-16-3-10-25-24(11-16)28-17(2)29(25)23-8-6-22(7-9-23)27-15-18-12-19-4-5-21(26)14-20(19)13-18/h3-5,10-11,14,18,22-23,27H,6-9,12-13,15H2,1-2H3/t18-,22?,23?/m0/s1
InChIKeyFCIYHBRGBZXZEL-NWLLBJEDSA-N
MW452.44 g/mol
LogP5.90
Rot. Bonds4

About N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine

N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine (PubChem CID 59135471) has the molecular formula C25H30BrN3 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine
PubChem CID59135471
Molecular FormulaC25H30BrN3
Molecular Weight452.44 g/mol
Exact Mass451.16
IUPAC NameN-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine
SMILESCc1ccc2c(c1)nc(C)n2C1CCC(NC[C@H]2Cc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C25H30BrN3/c1-16-3-10-25-24(11-16)28-17(2)29(25)23-8-6-22(7-9-23)27-15-18-12-19-4-5-21(26)14-20(19)13-18/h3-5,10-11,14,18,22-23,27H,6-9,12-13,15H2,1-2H3/t18-,22?,23?/m0/s1
InChIKeyFCIYHBRGBZXZEL-NWLLBJEDSA-N
XLogP5.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine?
The IUPAC name of N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine (CID 59135471) is N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine.
What is the SMILES notation for N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine?
The canonical SMILES for N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine is Cc1ccc2c(c1)nc(C)n2C1CCC(NC[C@H]2Cc3ccc(Br)cc3C2)CC1.
What is the InChIKey of N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine?
The InChIKey is FCIYHBRGBZXZEL-NWLLBJEDSA-N. The full InChI is InChI=1S/C25H30BrN3/c1-16-3-10-25-24(11-16)28-17(2)29(25)23-8-6-22(7-9-23)27-15-18-12-19-4-5-21(26)14-20(19)13-18/h3-5,10-11,14,18,22-23,27H,6-9,12-13,15H2,1-2H3/t18-,22?,23?/m0/s1.
What are the key properties of N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine?
N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine has a molecular weight of 452.44 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 59135471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).