2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole

C22H37N — CID 90805278

IUPAC2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole
SMILESCCC(C)(CC(C)C)C1(C)C=CC2=C(C=C1)CN(C(C)(C)C)C2
InChIInChI=1S/C22H37N/c1-9-21(7,14-17(2)3)22(8)12-10-18-15-23(20(4,5)6)16-19(18)11-13-22/h10-13,17H,9,14-16H2,1-8H3
InChIKeyWQWHUHOGDZJWMG-UHFFFAOYSA-N
MW315.55 g/mol
LogP5.99
Rot. Bonds4

About 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole

2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole (PubChem CID 90805278) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole.

Molecular Properties

Compound Name2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole
PubChem CID90805278
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Name2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole
SMILESCCC(C)(CC(C)C)C1(C)C=CC2=C(C=C1)CN(C(C)(C)C)C2
InChIInChI=1S/C22H37N/c1-9-21(7,14-17(2)3)22(8)12-10-18-15-23(20(4,5)6)16-19(18)11-13-22/h10-13,17H,9,14-16H2,1-8H3
InChIKeyWQWHUHOGDZJWMG-UHFFFAOYSA-N
XLogP5.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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N,N-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-trien-1-yl]methanamine
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Ethane;6-ethyl-1,1,2,3,3,6-hexamethylcyclohepta[c]pyrrole
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2-Tert-butyl-6-methyl-6-propan-2-yl-1,3-dihydrocyclohepta[c]pyrrole
CID 143926455
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(Z,2E)-N-tert-butyl-2-ethylidene-N,5-dimethylnon-3-en-1-amine
CID 169952485
3,4-bis(ethenyl)-1,5-dimethyl-5-propan-2-yl-2H-pyrrole;ethane
CID 172575209
N-[(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]-N,2,3,3-tetramethylhexan-1-amine
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(2E,4E)-4-methyl-N-[(Z)-prop-1-enyl]-3-propyl-N-[2-(1,2,5-trimethylcyclopent-3-en-1-yl)propan-2-yl]hexa-2,4-dien-1-amine
CID 143683361
(5Z,7Z)-2,9,10,10-tetramethyl-2-azabicyclo[9.4.1]hexadeca-1(16),5,7,11(16),12,14-hexaene
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole?
The IUPAC name of 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole (CID 90805278) is 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole.
What is the SMILES notation for 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole?
The canonical SMILES for 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole is CCC(C)(CC(C)C)C1(C)C=CC2=C(C=C1)CN(C(C)(C)C)C2.
What is the InChIKey of 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole?
The InChIKey is WQWHUHOGDZJWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N/c1-9-21(7,14-17(2)3)22(8)12-10-18-15-23(20(4,5)6)16-19(18)11-13-22/h10-13,17H,9,14-16H2,1-8H3.
What are the key properties of 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole?
2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole has a molecular weight of 315.55 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,5-dimethylhexan-3-yl)-6-methyl-1,3-dihydrocyclohepta[c]pyrrole is sourced from PubChem (CID 90805278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).