(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

C26H31Cl2NO — CID 35698153

IUPAC(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESC[C@]12CC3CC(NCc4cc(Cl)c(OCc5ccccc5)c(Cl)c4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C26H31Cl2NO/c1-24-10-20-11-25(2,15-24)17-26(12-20,16-24)29-13-19-8-21(27)23(22(28)9-19)30-14-18-6-4-3-5-7-18/h3-9,20,29H,10-17H2,1-2H3/t20?,24-,25+,26?
InChIKeyYWEQQSCBWIOJHV-FMLGTGLNSA-N
MW444.45 g/mol
LogP7.41
Rot. Bonds6

About (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 35698153) has the molecular formula C26H31Cl2NO and a molecular weight of 444.45 g/mol. Its IUPAC name is (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
PubChem CID35698153
Molecular FormulaC26H31Cl2NO
Molecular Weight444.45 g/mol
Exact Mass443.18
IUPAC Name(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESC[C@]12CC3CC(NCc4cc(Cl)c(OCc5ccccc5)c(Cl)c4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C26H31Cl2NO/c1-24-10-20-11-25(2,15-24)17-26(12-20,16-24)29-13-19-8-21(27)23(22(28)9-19)30-14-18-6-4-3-5-7-18/h3-9,20,29H,10-17H2,1-2H3/t20?,24-,25+,26?
InChIKeyYWEQQSCBWIOJHV-FMLGTGLNSA-N
XLogP7.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (CID 35698153) is (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is C[C@]12CC3CC(NCc4cc(Cl)c(OCc5ccccc5)c(Cl)c4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is YWEQQSCBWIOJHV-FMLGTGLNSA-N. The full InChI is InChI=1S/C26H31Cl2NO/c1-24-10-20-11-25(2,15-24)17-26(12-20,16-24)29-13-19-8-21(27)23(22(28)9-19)30-14-18-6-4-3-5-7-18/h3-9,20,29H,10-17H2,1-2H3/t20?,24-,25+,26?.
What are the key properties of (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 444.45 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 35698153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).