(3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

C23H34ClNO2 — CID 51989340

IUPAC(3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(Cl)cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OC(C)C
InChIInChI=1S/C23H34ClNO2/c1-15(2)27-20-17(6-18(24)7-19(20)26-5)11-25-23-10-16-8-21(3,13-23)12-22(4,9-16)14-23/h6-7,15-16,25H,8-14H2,1-5H3/t16?,21-,22+,23?
InChIKeyLEACOEBZVSEKJP-QLOAFGCXSA-N
MW391.98 g/mol
LogP5.97
Rot. Bonds6

About (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

(3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 51989340) has the molecular formula C23H34ClNO2 and a molecular weight of 391.98 g/mol. Its IUPAC name is (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
PubChem CID51989340
Molecular FormulaC23H34ClNO2
Molecular Weight391.98 g/mol
Exact Mass391.23
IUPAC Name(3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(Cl)cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OC(C)C
InChIInChI=1S/C23H34ClNO2/c1-15(2)27-20-17(6-18(24)7-19(20)26-5)11-25-23-10-16-8-21(3,13-23)12-22(4,9-16)14-23/h6-7,15-16,25H,8-14H2,1-5H3/t16?,21-,22+,23?
InChIKeyLEACOEBZVSEKJP-QLOAFGCXSA-N
XLogP5.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.98
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 66530792
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]adamantan-1-amine
CID 17156949
N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine chloride
CID 53347083
2-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine
CID 117479519
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947
N-[(2,3-dichlorophenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 4719250
(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propan-1-amine
CID 117398109
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
1-(2-butan-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 104664508
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66530001
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536745

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (CID 51989340) is (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is COc1cc(Cl)cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OC(C)C.
What is the InChIKey of (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is LEACOEBZVSEKJP-QLOAFGCXSA-N. The full InChI is InChI=1S/C23H34ClNO2/c1-15(2)27-20-17(6-18(24)7-19(20)26-5)11-25-23-10-16-8-21(3,13-23)12-22(4,9-16)14-23/h6-7,15-16,25H,8-14H2,1-5H3/t16?,21-,22+,23?.
What are the key properties of (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 391.98 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 51989340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).