N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine

C11H20N2 — CID 137175445

IUPACN-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine
SMILESCCCC/N=C1\NC(C)=CC1(C)C
InChIInChI=1S/C11H20N2/c1-5-6-7-12-10-11(3,4)8-9(2)13-10/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyLTSLFHHESAOAKV-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.72
Rot. Bonds3

About N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine

N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine (PubChem CID 137175445) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine.

Molecular Properties

Compound NameN-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine
PubChem CID137175445
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC NameN-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine
SMILESCCCC/N=C1\NC(C)=CC1(C)C
InChIInChI=1S/C11H20N2/c1-5-6-7-12-10-11(3,4)8-9(2)13-10/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyLTSLFHHESAOAKV-UHFFFAOYSA-N
XLogP2.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N',2,2-trimethyl-N-[(Z)-5,5,5-trifluoropent-2-en-2-yl]propanimidamide
CID 141872699
2-But-1-en-2-yl-6-propan-2-yl-1,4-dihydropyrimidine
CID 90865640
6-Tert-butyl-2-propan-2-yl-1,4-dihydropyrimidine
CID 91449481
Ethyl-methyl-[1-(pent-2-en-2-ylamino)butylidene]azanium
CID 123212275
N-[(Z)-hept-3-en-3-yl]-3,4-dihydro-2H-pyrrol-5-amine
CID 132001887
N,4,4,6-tetramethyl-1,3-dihydropyridin-2-imine
CID 135601357
N,5-dimethyl-1,3-dihydropyrrol-2-imine
CID 136037612
N,3,3,5-tetramethyl-1H-pyrrol-2-imine
CID 137219259
N'-ethyl-N-[(E)-hex-3-en-3-yl]ethanimidamide
CID 139497311
5-ethenyl-3-methylidene-N,4-bis[(Z)-prop-1-enyl]-1H-pyrrol-2-imine
CID 143620488
N-[(2E,4E)-2-amino-5-methylhepta-2,4-dien-4-yl]-N',2,2-trimethylpropanimidamide
CID 144115549
N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide
CID 144527786

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine?
The IUPAC name of N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine (CID 137175445) is N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine.
What is the SMILES notation for N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine?
The canonical SMILES for N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine is CCCC/N=C1\NC(C)=CC1(C)C.
What is the InChIKey of N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine?
The InChIKey is LTSLFHHESAOAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-5-6-7-12-10-11(3,4)8-9(2)13-10/h8H,5-7H2,1-4H3,(H,12,13).
What are the key properties of N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine?
N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine has a molecular weight of 180.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine is sourced from PubChem (CID 137175445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).