N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine

C20H28ClNO2 — CID 4717208

IUPACN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OC
InChIInChI=1S/C20H28ClNO2/c1-3-24-18-8-16(7-17(21)19(18)23-2)12-22-20-9-13-4-14(10-20)6-15(5-13)11-20/h7-8,13-15,22H,3-6,9-12H2,1-2H3
InChIKeyUGNCWZANQVQPHE-UHFFFAOYSA-N
MW349.90 g/mol
LogP4.81
Rot. Bonds6

About N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine (PubChem CID 4717208) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
PubChem CID4717208
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OC
InChIInChI=1S/C20H28ClNO2/c1-3-24-18-8-16(7-17(21)19(18)23-2)12-22-20-9-13-4-14(10-20)6-15(5-13)11-20/h7-8,13-15,22H,3-6,9-12H2,1-2H3
InChIKeyUGNCWZANQVQPHE-UHFFFAOYSA-N
XLogP4.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol
CID 27866400
2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
CID 21233301
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine
CID 66530398
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
CID 4721798
(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 27279243
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine
CID 4722272
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]adamantan-1-amine
CID 17156949
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 86849128
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 17055425
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine (CID 4717208) is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine is CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine?
The InChIKey is UGNCWZANQVQPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO2/c1-3-24-18-8-16(7-17(21)19(18)23-2)12-22-20-9-13-4-14(10-20)6-15(5-13)11-20/h7-8,13-15,22H,3-6,9-12H2,1-2H3.
What are the key properties of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine?
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine has a molecular weight of 349.90 g/mol, XLogP of 4.81, 6 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-methoxyphenyl)methyl]adamantan-1-amine is sourced from PubChem (CID 4717208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).