8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane

C18H31N — CID 142420181

IUPAC8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane
SMILESCC.CC.CC(C)C1=CC=CC(C)(C)C2=C1C=NC2
InChIInChI=1S/C14H19N.2C2H6/c1-10(2)11-6-5-7-14(3,4)13-9-15-8-12(11)13;2*1-2/h5-8,10H,9H2,1-4H3;2*1-2H3
InChIKeySAZVYUYYYKUHRJ-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.60
Rot. Bonds1

About 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane

8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane (PubChem CID 142420181) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane.

Molecular Properties

Compound Name8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane
PubChem CID142420181
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane
SMILESCC.CC.CC(C)C1=CC=CC(C)(C)C2=C1C=NC2
InChIInChI=1S/C14H19N.2C2H6/c1-10(2)11-6-5-7-14(3,4)13-9-15-8-12(11)13;2*1-2/h5-8,10H,9H2,1-4H3;2*1-2H3
InChIKeySAZVYUYYYKUHRJ-UHFFFAOYSA-N
XLogP5.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 90685841
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CID 126513612
(3Z,5E)-5-tert-butyl-7-methyl-2,7,8,9-tetrahydroazecine
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(Z)-N,4,6,6-tetramethyl-2-(3-methylbut-2-en-2-yl)hept-2-en-1-imine
CID 132155974
3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine
CID 134547707
N-methyl-1-[2-methyl-6-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]methanimine
CID 137446280
Ethane;4,4,10,10-tetramethyl-3-azabicyclo[6.5.0]trideca-1(13),2,5,6,8-pentaene
CID 142156500
2,2-Dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine
CID 142268702
4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine
CID 142304888
6-(2-methylbutan-2-yl)-2H-azepine
CID 143873827
(2S)-2,4-dimethyl-6-[(2E,4Z)-5-methylhepta-2,4-dien-3-yl]-3,4-dihydro-2H-azepine
CID 156233673
1,2-di(propan-2-yl)cyclopenta-1,3-diene;3,4-di(propan-2-yl)-2H-pyrrole;methane
CID 158176502

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane?
The IUPAC name of 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane (CID 142420181) is 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane.
What is the SMILES notation for 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane?
The canonical SMILES for 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane is CC.CC.CC(C)C1=CC=CC(C)(C)C2=C1C=NC2.
What is the InChIKey of 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane?
The InChIKey is SAZVYUYYYKUHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.2C2H6/c1-10(2)11-6-5-7-14(3,4)13-9-15-8-12(11)13;2*1-2/h5-8,10H,9H2,1-4H3;2*1-2H3.
What are the key properties of 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane?
8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane has a molecular weight of 261.45 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane is sourced from PubChem (CID 142420181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).