N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine

C15H28N2 — CID 114196075

IUPACN-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine
SMILESCc1c(CNC(C)C)ccn1CCC(C)(C)C
InChIInChI=1S/C15H28N2/c1-12(2)16-11-14-7-9-17(13(14)3)10-8-15(4,5)6/h7,9,12,16H,8,10-11H2,1-6H3
InChIKeySALGRYUVDUZKIN-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.73
Rot. Bonds5

About N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine

N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine (PubChem CID 114196075) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine
PubChem CID114196075
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC NameN-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine
SMILESCc1c(CNC(C)C)ccn1CCC(C)(C)C
InChIInChI=1S/C15H28N2/c1-12(2)16-11-14-7-9-17(13(14)3)10-8-15(4,5)6/h7,9,12,16H,8,10-11H2,1-6H3
InChIKeySALGRYUVDUZKIN-UHFFFAOYSA-N
XLogP3.73
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine (CID 114196075) is N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine is Cc1c(CNC(C)C)ccn1CCC(C)(C)C.
What is the InChIKey of N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine?
The InChIKey is SALGRYUVDUZKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-12(2)16-11-14-7-9-17(13(14)3)10-8-15(4,5)6/h7,9,12,16H,8,10-11H2,1-6H3.
What are the key properties of N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine?
N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine has a molecular weight of 236.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 114196075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).