[(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium

C20H29ClNO+ — CID 8621699

IUPAC[(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(Cl)cc1C[NH2+][C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28ClNO/c1-13(22-12-17-8-18(21)3-4-19(17)23-2)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,13-16,22H,5-7,9-12H2,1-2H3/p+1/t13-,14?,15?,16?,20?/m0/s1
InChIKeyJHOZVVORNBQQOH-IVKJLDKCSA-O
MW334.91 g/mol
LogP4.02
Rot. Bonds5

About [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium

[(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium (PubChem CID 8621699) has the molecular formula C20H29ClNO+ and a molecular weight of 334.91 g/mol. Its IUPAC name is [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium
PubChem CID8621699
Molecular FormulaC20H29ClNO+
Molecular Weight334.91 g/mol
Exact Mass334.19
IUPAC Name[(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(Cl)cc1C[NH2+][C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28ClNO/c1-13(22-12-17-8-18(21)3-4-19(17)23-2)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,13-16,22H,5-7,9-12H2,1-2H3/p+1/t13-,14?,15?,16?,20?/m0/s1
InChIKeyJHOZVVORNBQQOH-IVKJLDKCSA-O
XLogP4.02
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.91
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-adamantyl-[(5-chloro-2-methoxyphenyl)methyl]azanium
CID 8621718
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66025564
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
1-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxycyclobutan-1-ol
CID 106823676
[1-(5-chloro-2-methoxyphenyl)-3-methoxybutan-2-yl]hydrazine
CID 105246987
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 66047756
1-(5-chloro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 62602017
1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 47216838
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium?
The IUPAC name of [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium (CID 8621699) is [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium?
The canonical SMILES for [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium is COc1ccc(Cl)cc1C[NH2+][C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium?
The InChIKey is JHOZVVORNBQQOH-IVKJLDKCSA-O. The full InChI is InChI=1S/C20H28ClNO/c1-13(22-12-17-8-18(21)3-4-19(17)23-2)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,13-16,22H,5-7,9-12H2,1-2H3/p+1/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium?
[(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium has a molecular weight of 334.91 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 8621699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).