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

C26H31ClFNO — CID 51989061

IUPAC(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESC[C@]12CC3CC(NCc4ccc(OCc5ccc(F)cc5Cl)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C26H31ClFNO/c1-24-10-19-11-25(2,15-24)17-26(12-19,16-24)29-13-18-3-7-22(8-4-18)30-14-20-5-6-21(28)9-23(20)27/h3-9,19,29H,10-17H2,1-2H3/t19?,24-,25+,26?
InChIKeyXKVKJSZKLLMGMU-JZHSQQRGSA-N
MW427.99 g/mol
LogP6.90
Rot. Bonds6

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

(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 51989061) has the molecular formula C26H31ClFNO and a molecular weight of 427.99 g/mol. Its IUPAC name is (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID51989061
Molecular FormulaC26H31ClFNO
Molecular Weight427.99 g/mol
Exact Mass427.21
IUPAC Name(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESC[C@]12CC3CC(NCc4ccc(OCc5ccc(F)cc5Cl)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C26H31ClFNO/c1-24-10-19-11-25(2,15-24)17-26(12-19,16-24)29-13-18-3-7-22(8-4-18)30-14-20-5-6-21(28)9-23(20)27/h3-9,19,29H,10-17H2,1-2H3/t19?,24-,25+,26?
InChIKeyXKVKJSZKLLMGMU-JZHSQQRGSA-N
XLogP6.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.99
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721883
2-chloro-1-[(4-ethylphenoxy)methyl]-4-fluorobenzene
CID 60627358
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721872
N-benzyl-3,5-dimethyladamantan-1-amine
CID 4721832
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51996850
1-[[4-(bromomethyl)phenoxy]methyl]-2-chloro-4-fluorobenzene
CID 43141547
2-chloro-4-fluoro-1-[(4-methoxyphenoxy)methyl]benzene
CID 112788881
(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 35698153
1-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-2-phenylhydrazine
CID 169385678
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947
N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 4717237

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 51989061) is (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine is C[C@]12CC3CC(NCc4ccc(OCc5ccc(F)cc5Cl)cc4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is XKVKJSZKLLMGMU-JZHSQQRGSA-N. The full InChI is InChI=1S/C26H31ClFNO/c1-24-10-19-11-25(2,15-24)17-26(12-19,16-24)29-13-18-3-7-22(8-4-18)30-14-20-5-6-21(28)9-23(20)27/h3-9,19,29H,10-17H2,1-2H3/t19?,24-,25+,26?.
What are the key properties of (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 427.99 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 51989061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).