1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine

C21H30ClNO — CID 17156992

IUPAC1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1ccc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C21H30ClNO/c1-3-24-20-5-4-15(9-19(20)22)13-23-14(2)21-10-16-6-17(11-21)8-18(7-16)12-21/h4-5,9,14,16-18,23H,3,6-8,10-13H2,1-2H3
InChIKeyRBYQJVSGWOBPBW-UHFFFAOYSA-N
MW347.93 g/mol
LogP5.43
Rot. Bonds6

About 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine

1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine (PubChem CID 17156992) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
PubChem CID17156992
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC Name1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1ccc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C21H30ClNO/c1-3-24-20-5-4-15(9-19(20)22)13-23-14(2)21-10-16-6-17(11-21)8-18(7-16)12-21/h4-5,9,14,16-18,23H,3,6-8,10-13H2,1-2H3
InChIKeyRBYQJVSGWOBPBW-UHFFFAOYSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.93
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine 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

1-(1-adamantyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 4717148
(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 27279243
(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 27279630
(1R)-1-(1-adamantyl)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 40722253
(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 27209609
(1R)-1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 40721680
1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 4717144
1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 19615238
1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4566164
(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
CID 40721628
N-[[3-chloro-4-(cyclobutylmethoxy)phenyl]methyl]propan-2-amine
CID 65459381
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine (CID 17156992) is 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine is CCOc1ccc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine?
The InChIKey is RBYQJVSGWOBPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO/c1-3-24-20-5-4-15(9-19(20)22)13-23-14(2)21-10-16-6-17(11-21)8-18(7-16)12-21/h4-5,9,14,16-18,23H,3,6-8,10-13H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine?
1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine has a molecular weight of 347.93 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 17156992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).