(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine

C27H34BrNO — CID 29186936

IUPAC(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCc1ccc(COc2ccc(Br)cc2CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1
InChIInChI=1S/C27H34BrNO/c1-19-4-6-20(7-5-19)15-30-24-9-8-23(28)10-22(24)14-29-27-13-21-11-25(2,17-27)16-26(3,12-21)18-27/h4-10,21,29H,11-18H2,1-3H3/t21?,25-,26+,27?
InChIKeyCXFDRMUCDKRPFM-AEXOJCPESA-N
MW468.48 g/mol
LogP7.18
Rot. Bonds6

About (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine

(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 29186936) has the molecular formula C27H34BrNO and a molecular weight of 468.48 g/mol. Its IUPAC name is (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID29186936
Molecular FormulaC27H34BrNO
Molecular Weight468.48 g/mol
Exact Mass467.18
IUPAC Name(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCc1ccc(COc2ccc(Br)cc2CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1
InChIInChI=1S/C27H34BrNO/c1-19-4-6-20(7-5-19)15-30-24-9-8-23(28)10-22(24)14-29-27-13-21-11-25(2,17-27)16-26(3,12-21)18-27/h4-10,21,29H,11-18H2,1-3H3/t21?,25-,26+,27?
InChIKeyCXFDRMUCDKRPFM-AEXOJCPESA-N
XLogP7.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 29186936) is (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine is Cc1ccc(COc2ccc(Br)cc2CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1.
What is the InChIKey of (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is CXFDRMUCDKRPFM-AEXOJCPESA-N. The full InChI is InChI=1S/C27H34BrNO/c1-19-4-6-20(7-5-19)15-30-24-9-8-23(28)10-22(24)14-29-27-13-21-11-25(2,17-27)16-26(3,12-21)18-27/h4-10,21,29H,11-18H2,1-3H3/t21?,25-,26+,27?.
What are the key properties of (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 468.48 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 29186936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).