2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole

C20H21BrN2 — CID 139542517

IUPAC2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole
SMILESCc1cccc2c1N(C)C(c1ccc3c(c1)=CC[C@](C)(Br)C=3)N2
InChIInChI=1S/C20H21BrN2/c1-13-5-4-6-17-18(13)23(3)19(22-17)15-7-8-16-12-20(2,21)10-9-14(16)11-15/h4-9,11-12,19,22H,10H2,1-3H3/t19?,20-/m0/s1
InChIKeyAHGIMVUBBMOGJT-ANYOKISRSA-N
MW369.31 g/mol
LogP3.67
Rot. Bonds1

About 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole

2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole (PubChem CID 139542517) has the molecular formula C20H21BrN2 and a molecular weight of 369.31 g/mol. Its IUPAC name is 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole
PubChem CID139542517
Molecular FormulaC20H21BrN2
Molecular Weight369.31 g/mol
Exact Mass368.09
IUPAC Name2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole
SMILESCc1cccc2c1N(C)C(c1ccc3c(c1)=CC[C@](C)(Br)C=3)N2
InChIInChI=1S/C20H21BrN2/c1-13-5-4-6-17-18(13)23(3)19(22-17)15-7-8-16-12-20(2,21)10-9-14(16)11-15/h4-9,11-12,19,22H,10H2,1-3H3/t19?,20-/m0/s1
InChIKeyAHGIMVUBBMOGJT-ANYOKISRSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole?
The IUPAC name of 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole (CID 139542517) is 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole.
What is the SMILES notation for 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole?
The canonical SMILES for 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole is Cc1cccc2c1N(C)C(c1ccc3c(c1)=CC[C@](C)(Br)C=3)N2.
What is the InChIKey of 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole?
The InChIKey is AHGIMVUBBMOGJT-ANYOKISRSA-N. The full InChI is InChI=1S/C20H21BrN2/c1-13-5-4-6-17-18(13)23(3)19(22-17)15-7-8-16-12-20(2,21)10-9-14(16)11-15/h4-9,11-12,19,22H,10H2,1-3H3/t19?,20-/m0/s1.
What are the key properties of 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole?
2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole has a molecular weight of 369.31 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-bromo-6-methyl-7H-naphthalen-2-yl]-3,4-dimethyl-1,2-dihydrobenzimidazole is sourced from PubChem (CID 139542517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).