2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane

C21H33N — CID 167249152

IUPAC2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane
SMILESCCC(C)(C)N1CCCCCCC1c1ccccc1C1CC1
InChIInChI=1S/C21H33N/c1-4-21(2,3)22-16-10-6-5-7-13-20(22)19-12-9-8-11-18(19)17-14-15-17/h8-9,11-12,17,20H,4-7,10,13-16H2,1-3H3
InChIKeyMDKDLFPVGONJCZ-UHFFFAOYSA-N
MW299.50 g/mol
LogP6.06
Rot. Bonds4

About 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane

2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane (PubChem CID 167249152) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane.

Molecular Properties

Compound Name2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane
PubChem CID167249152
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane
SMILESCCC(C)(C)N1CCCCCCC1c1ccccc1C1CC1
InChIInChI=1S/C21H33N/c1-4-21(2,3)22-16-10-6-5-7-13-20(22)19-12-9-8-11-18(19)17-14-15-17/h8-9,11-12,17,20H,4-7,10,13-16H2,1-3H3
InChIKeyMDKDLFPVGONJCZ-UHFFFAOYSA-N
XLogP6.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine
CID 157275140
(2S)-1-tert-butyl-2-(2-methylphenyl)pyrrolidine
CID 157275128
2-methyl-2-(2-phenylpyrrolidin-1-yl)propan-1-amine
CID 104523147
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
1-tert-butyl-2-(2-cyclopropyl-6-fluorophenyl)pyrrolidine
CID 158072717
[4-[[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 150173425
1-ethyl-2-phenylazepane
CID 59678181
(4S)-1-tert-butyl-2-(2-cyclopropylphenyl)-4-fluoropyrrolidine
CID 167249143
1-(2-cyclopropylphenyl)pyrrolidine
CID 155600422
(1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
CID 124918346
1-tert-butyl-2-(2-phenylphenyl)pyrrolidine
CID 158841914
(2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine
CID 155148148

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane?
The IUPAC name of 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane (CID 167249152) is 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane.
What is the SMILES notation for 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane?
The canonical SMILES for 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane is CCC(C)(C)N1CCCCCCC1c1ccccc1C1CC1.
What is the InChIKey of 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane?
The InChIKey is MDKDLFPVGONJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N/c1-4-21(2,3)22-16-10-6-5-7-13-20(22)19-12-9-8-11-18(19)17-14-15-17/h8-9,11-12,17,20H,4-7,10,13-16H2,1-3H3.
What are the key properties of 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane?
2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane has a molecular weight of 299.50 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylphenyl)-1-(2-methylbutan-2-yl)azocane is sourced from PubChem (CID 167249152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).