2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane

C22H34ClN — CID 155697292

IUPAC2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane
SMILESCC.CCNc1ccc(C23CC4CC(C)(CC(C)(C4)C2)C3)cc1Cl
InChIInChI=1S/C20H28ClN.C2H6/c1-4-22-17-6-5-15(7-16(17)21)20-10-14-8-18(2,12-20)11-19(3,9-14)13-20;1-2/h5-7,14,22H,4,8-13H2,1-3H3;1-2H3
InChIKeyVUMYNMMFCNAMCR-UHFFFAOYSA-N
MW347.97 g/mol
LogP7.05
Rot. Bonds3

About 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane

2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane (PubChem CID 155697292) has the molecular formula C22H34ClN and a molecular weight of 347.97 g/mol. Its IUPAC name is 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane.

Molecular Properties

Compound Name2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane
PubChem CID155697292
Molecular FormulaC22H34ClN
Molecular Weight347.97 g/mol
Exact Mass347.24
IUPAC Name2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane
SMILESCC.CCNc1ccc(C23CC4CC(C)(CC(C)(C4)C2)C3)cc1Cl
InChIInChI=1S/C20H28ClN.C2H6/c1-4-22-17-6-5-15(7-16(17)21)20-10-14-8-18(2,12-20)11-19(3,9-14)13-20;1-2/h5-7,14,22H,4,8-13H2,1-3H3;1-2H3
InChIKeyVUMYNMMFCNAMCR-UHFFFAOYSA-N
XLogP7.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.97
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-adamantylmethyl)-2-propan-2-ylaniline;hydrochloride
CID 137644824
N-[2-(1-adamantyl)ethyl]-2-propan-2-ylaniline;hydrochloride
CID 137658956
Phenethylamine, 3-chloro-beta-methyl-4-piperidino-, dihydrochloride
CID 217332
2-(3-Chloro-4-piperidin-1-ylphenyl)propan-1-amine;hydrochloride
CID 69594914
4-(1-adamantylmethyl)-N-methylaniline;hydrochloride
CID 90668565
N-(1-adamantylmethyl)-3-chloro-5-(trifluoromethyl)aniline;hydrochloride
CID 137655221
N,N-dimethyl-4-({[(3-phenyladamantan-1-yl)methyl]amino}methyl)aniline dihydrochloride
CID 18590501
4-(Adamantan-1-yl)-2-chloroaniline hydrochloride
CID 42941885
Dimethyl[4-({[(3-phenyladamantanyl)methyl]amino}methyl)phenyl]amine
CID 16443357
Bis(4tertbutyl2chlorophenyl)amine
CID 129816070
N-(4-chlorophenyl)adamantan-2-amine
CID 15323874
2-(3-Chloro-4-piperidin-1-ylphenyl)propan-1-amine
CID 217333

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane?
The IUPAC name of 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane (CID 155697292) is 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane.
What is the SMILES notation for 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane?
The canonical SMILES for 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane is CC.CCNc1ccc(C23CC4CC(C)(CC(C)(C4)C2)C3)cc1Cl.
What is the InChIKey of 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane?
The InChIKey is VUMYNMMFCNAMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN.C2H6/c1-4-22-17-6-5-15(7-16(17)21)20-10-14-8-18(2,12-20)11-19(3,9-14)13-20;1-2/h5-7,14,22H,4,8-13H2,1-3H3;1-2H3.
What are the key properties of 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane?
2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane has a molecular weight of 347.97 g/mol, XLogP of 7.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,5-dimethyl-1-adamantyl)-N-ethylaniline;ethane is sourced from PubChem (CID 155697292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).