N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride

C26H27BrClNO2 — CID 89486617

About N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride

N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride (PubChem CID 89486617) has the molecular formula C26H27BrClNO2 and a molecular weight of 500.86 g/mol. Its IUPAC name is N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
• PubChem CID: 89486617
• Molecular Formula: C26H27BrClNO2
• Molecular Weight: 500.86 g/mol
• Exact Mass: 499.09
• IUPAC Name: N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
• SMILES: COc1ccc2c(c1)C(N[C@@H]1C[C@H]1c1ccc(OCc3cccc(Br)c3)cc1)CC2.Cl
• InChI: InChI=1S/C26H26BrNO2.ClH/c1-29-22-11-7-19-8-12-25(23(19)14-22)28-26-15-24(26)18-5-9-21(10-6-18)30-16-17-3-2-4-20(27)13-17;/h2-7,9-11,13-14,24-26,28H,8,12,15-16H2,1H3;1H/t24-,25?,26+;/m0./s1
• InChIKey: IHCBHZOKIDKHIJ-VONYWGTISA-N
• XLogP: 6.59
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.86
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride?

The IUPAC name of N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride (CID 89486617) is N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride.

What is the SMILES notation for N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride?

The canonical SMILES for N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride is COc1ccc2c(c1)C(N[C@@H]1C[C@H]1c1ccc(OCc3cccc(Br)c3)cc1)CC2.Cl.

What is the InChIKey of N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride?

The InChIKey is IHCBHZOKIDKHIJ-VONYWGTISA-N. The full InChI is InChI=1S/C26H26BrNO2.ClH/c1-29-22-11-7-19-8-12-25(23(19)14-22)28-26-15-24(26)18-5-9-21(10-6-18)30-16-17-3-2-4-20(27)13-17;/h2-7,9-11,13-14,24-26,28H,8,12,15-16H2,1H3;1H/t24-,25?,26+;/m0./s1.

What are the key properties of N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride?

N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride has a molecular weight of 500.86 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride is sourced from PubChem (CID 89486617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).