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

C27H33BrClNO2 — CID 27233947

IUPAC(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C27H33BrClNO2/c1-25-10-19-11-26(2,15-25)17-27(12-19,16-25)30-13-18-8-21(28)24(23(9-18)31-3)32-14-20-6-4-5-7-22(20)29/h4-9,19,30H,10-17H2,1-3H3/t19?,25-,26+,27?
InChIKeyQZXJCFYNINGJPC-YFKJYVEOSA-N
MW518.92 g/mol
LogP7.53
Rot. Bonds7

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

(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 27233947) has the molecular formula C27H33BrClNO2 and a molecular weight of 518.92 g/mol. Its IUPAC name is (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID27233947
Molecular FormulaC27H33BrClNO2
Molecular Weight518.92 g/mol
Exact Mass517.14
IUPAC Name(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C27H33BrClNO2/c1-25-10-19-11-26(2,15-25)17-27(12-19,16-25)30-13-18-8-21(28)24(23(9-18)31-3)32-14-20-6-4-5-7-22(20)29/h4-9,19,30H,10-17H2,1-3H3/t19?,25-,26+,27?
InChIKeyQZXJCFYNINGJPC-YFKJYVEOSA-N
XLogP7.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine with MolForge

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Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66532726
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536745
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718228
(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 35698153
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169386308
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536600
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292621
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 27233947) is (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is COc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is QZXJCFYNINGJPC-YFKJYVEOSA-N. The full InChI is InChI=1S/C27H33BrClNO2/c1-25-10-19-11-26(2,15-25)17-27(12-19,16-25)30-13-18-8-21(28)24(23(9-18)31-3)32-14-20-6-4-5-7-22(20)29/h4-9,19,30H,10-17H2,1-3H3/t19?,25-,26+,27?.
What are the key properties of (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 518.92 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 27233947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).