N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine

C29H38ClNO2 — CID 17055425

IUPACN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C29H38ClNO2/c1-5-32-25-11-22(10-24(30)26(25)33-16-21-8-6-20(2)7-9-21)15-31-29-14-23-12-27(3,18-29)17-28(4,13-23)19-29/h6-11,23,31H,5,12-19H2,1-4H3
InChIKeyKLCMLRDHXVBWCS-UHFFFAOYSA-N
MW468.08 g/mol
LogP7.46
Rot. Bonds8

About N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine

N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 17055425) has the molecular formula C29H38ClNO2 and a molecular weight of 468.08 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID17055425
Molecular FormulaC29H38ClNO2
Molecular Weight468.08 g/mol
Exact Mass467.26
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C29H38ClNO2/c1-5-32-25-11-22(10-24(30)26(25)33-16-21-8-6-20(2)7-9-21)15-31-29-14-23-12-27(3,18-29)17-28(4,13-23)19-29/h6-11,23,31H,5,12-19H2,1-4H3
InChIKeyKLCMLRDHXVBWCS-UHFFFAOYSA-N
XLogP7.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.08
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 35698153
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 17055417
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 124546901
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721883
(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 29186936
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51992982
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055470

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 17055425) is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine is CCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is KLCMLRDHXVBWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClNO2/c1-5-32-25-11-22(10-24(30)26(25)33-16-21-8-6-20(2)7-9-21)15-31-29-14-23-12-27(3,18-29)17-28(4,13-23)19-29/h6-11,23,31H,5,12-19H2,1-4H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 468.08 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 17055425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).