(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine

C27H34ClNO2 — CID 27209609

IUPAC(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
SMILESCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1Cl
InChIInChI=1S/C27H34ClNO2/c1-18(27-13-20-9-21(14-27)11-22(10-20)15-27)29-16-19-7-8-25(26(12-19)30-2)31-17-23-5-3-4-6-24(23)28/h3-8,12,18,20-22,29H,9-11,13-17H2,1-2H3/t18-,20?,21?,22?,27?/m0/s1
InChIKeyGFFCPKBGDUNZCL-DPDSROAVSA-N
MW440.03 g/mol
LogP6.62
Rot. Bonds8

About (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine

(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine (PubChem CID 27209609) has the molecular formula C27H34ClNO2 and a molecular weight of 440.03 g/mol. Its IUPAC name is (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
PubChem CID27209609
Molecular FormulaC27H34ClNO2
Molecular Weight440.03 g/mol
Exact Mass439.23
IUPAC Name(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
SMILESCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1Cl
InChIInChI=1S/C27H34ClNO2/c1-18(27-13-20-9-21(14-27)11-22(10-20)15-27)29-16-19-7-8-25(26(12-19)30-2)31-17-23-5-3-4-6-24(23)28/h3-8,12,18,20-22,29H,9-11,13-17H2,1-2H3/t18-,20?,21?,22?,27?/m0/s1
InChIKeyGFFCPKBGDUNZCL-DPDSROAVSA-N
XLogP6.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine with MolForge

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Related Compounds

1-(1-adamantyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 4717148
1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 19615238
(1S)-1-(1-adamantyl)-N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
CID 27209522
1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4187923
(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 27279630
1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
CID 17156992
2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 42562976
1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 4722537
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 4716490
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294662
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210404
1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4566164

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine (CID 27209609) is (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine is COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1Cl.
What is the InChIKey of (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
The InChIKey is GFFCPKBGDUNZCL-DPDSROAVSA-N. The full InChI is InChI=1S/C27H34ClNO2/c1-18(27-13-20-9-21(14-27)11-22(10-20)15-27)29-16-19-7-8-25(26(12-19)30-2)31-17-23-5-3-4-6-24(23)28/h3-8,12,18,20-22,29H,9-11,13-17H2,1-2H3/t18-,20?,21?,22?,27?/m0/s1.
What are the key properties of (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine has a molecular weight of 440.03 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 27209609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).