(2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

C27H42BrClN2O — CID 58457949

About (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

(2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (PubChem CID 58457949) has the molecular formula C27H42BrClN2O and a molecular weight of 526.00 g/mol. Its IUPAC name is (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
• PubChem CID: 58457949
• Molecular Formula: C27H42BrClN2O
• Molecular Weight: 526.00 g/mol
• Exact Mass: 524.22
• IUPAC Name: (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
• SMILES: COCC1=CC(CN[C@@H](CN2CCC(C3=CC=C(Cl)CC3)C(C)(C)C2)C(C)C)=CC(Br)C1
• InChI: InChI=1S/C27H42BrClN2O/c1-19(2)26(30-15-20-12-21(17-32-5)14-23(28)13-20)16-31-11-10-25(27(3,4)18-31)22-6-8-24(29)9-7-22/h6,8,12-13,19,23,25-26,30H,7,9-11,14-18H2,1-5H3/t23?,25?,26-/m0/s1
• InChIKey: VRXCVHYZJSFUGE-HEIUKZKOSA-N
• XLogP: 6.46
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (CID 58457949) is (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is COCC1=CC(CN[C@@H](CN2CCC(C3=CC=C(Cl)CC3)C(C)(C)C2)C(C)C)=CC(Br)C1.

What is the InChIKey of (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?

The InChIKey is VRXCVHYZJSFUGE-HEIUKZKOSA-N. The full InChI is InChI=1S/C27H42BrClN2O/c1-19(2)26(30-15-20-12-21(17-32-5)14-23(28)13-20)16-31-11-10-25(27(3,4)18-31)22-6-8-24(29)9-7-22/h6,8,12-13,19,23,25-26,30H,7,9-11,14-18H2,1-5H3/t23?,25?,26-/m0/s1.

What are the key properties of (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?

(2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine has a molecular weight of 526.00 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[3-bromo-5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).