5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole

C12H21N — CID 58164963

IUPAC5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole
SMILESCC(C)C(CC1=CCC=N1)C(C)C
InChIInChI=1S/C12H21N/c1-9(2)12(10(3)4)8-11-6-5-7-13-11/h6-7,9-10,12H,5,8H2,1-4H3
InChIKeyVFBMYPSRZAQKNX-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.66
Rot. Bonds4

About 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole

5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole (PubChem CID 58164963) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole.

Molecular Properties

Compound Name5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole
PubChem CID58164963
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole
SMILESCC(C)C(CC1=CCC=N1)C(C)C
InChIInChI=1S/C12H21N/c1-9(2)12(10(3)4)8-11-6-5-7-13-11/h6-7,9-10,12H,5,8H2,1-4H3
InChIKeyVFBMYPSRZAQKNX-UHFFFAOYSA-N
XLogP3.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-Fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine
CID 144727290
3,4,5,5a,6,7-Hexahydrocyclopenta[b]azepine
CID 129873648
5-(2-methylpropyl)-3H-pyrrole
CID 22094961
N-(cyclohexen-1-yl)-2-methylpropan-1-imine
CID 53736477
4-Ethyl-6-methyl-3,4-dihydropyridine
CID 57076451
3,5-diethyl-3H-pyrrole
CID 57710494
5-(3-methylbutyl)-3H-pyrrole
CID 58324839
5-(3,3-dimethylbutyl)-3H-pyrrole
CID 58543330
5-(cyclohex-2-en-1-ylmethyl)-3H-pyrrole
CID 59152616
5-[(4-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152617
5-[(3-methylcyclopent-2-en-1-yl)methyl]-3H-pyrrole
CID 59152625
5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152633

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole?
The IUPAC name of 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole (CID 58164963) is 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole.
What is the SMILES notation for 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole?
The canonical SMILES for 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole is CC(C)C(CC1=CCC=N1)C(C)C.
What is the InChIKey of 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole?
The InChIKey is VFBMYPSRZAQKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)12(10(3)4)8-11-6-5-7-13-11/h6-7,9-10,12H,5,8H2,1-4H3.
What are the key properties of 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole?
5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole is sourced from PubChem (CID 58164963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).