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

C25H31BrClN3 — CID 66876986

IUPACN-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine;hydrochloride
SMILESCc1ccc2c(c1)nc(C)n2C1CCC(NC[C@H]2Cc3ccc(Br)cc3C2)CC1.Cl
InChIInChI=1S/C25H30BrN3.ClH/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;1H/t18-,22?,23?;/m0./s1
InChIKeyCYKQSLDNZIKKCZ-KFEZIUJTSA-N
MW488.90 g/mol
LogP6.33
Rot. Bonds4

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

N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine;hydrochloride (PubChem CID 66876986) has the molecular formula C25H31BrClN3 and a molecular weight of 488.90 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;hydrochloride.

Molecular Properties

Compound NameN-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine;hydrochloride
PubChem CID66876986
Molecular FormulaC25H31BrClN3
Molecular Weight488.90 g/mol
Exact Mass487.14
IUPAC NameN-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine;hydrochloride
SMILESCc1ccc2c(c1)nc(C)n2C1CCC(NC[C@H]2Cc3ccc(Br)cc3C2)CC1.Cl
InChIInChI=1S/C25H30BrN3.ClH/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;1H/t18-,22?,23?;/m0./s1
InChIKeyCYKQSLDNZIKKCZ-KFEZIUJTSA-N
XLogP6.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 56.33
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;hydrochloride?
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;hydrochloride (CID 66876986) is N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1ccc2c(c1)nc(C)n2C1CCC(NC[C@H]2Cc3ccc(Br)cc3C2)CC1.Cl.
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;hydrochloride?
The InChIKey is CYKQSLDNZIKKCZ-KFEZIUJTSA-N. The full InChI is InChI=1S/C25H30BrN3.ClH/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;1H/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;hydrochloride?
N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine;hydrochloride has a molecular weight of 488.90 g/mol, XLogP of 6.33, 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;hydrochloride is sourced from PubChem (CID 66876986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).