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

C16H30N2 — CID 114196102

IUPACN-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCc1c(CNC(C)(C)C)ccn1CCC(C)(C)C
InChIInChI=1S/C16H30N2/c1-13-14(12-17-16(5,6)7)8-10-18(13)11-9-15(2,3)4/h8,10,17H,9,11-12H2,1-7H3
InChIKeyYMVNIFBVYOPLTA-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.12
Rot. Bonds4

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

N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine (PubChem CID 114196102) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine
PubChem CID114196102
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC NameN-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCc1c(CNC(C)(C)C)ccn1CCC(C)(C)C
InChIInChI=1S/C16H30N2/c1-13-14(12-17-16(5,6)7)8-10-18(13)11-9-15(2,3)4/h8,10,17H,9,11-12H2,1-7H3
InChIKeyYMVNIFBVYOPLTA-UHFFFAOYSA-N
XLogP4.12
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.12
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]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine (CID 114196102) is N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine is Cc1c(CNC(C)(C)C)ccn1CCC(C)(C)C.
What is the InChIKey of N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is YMVNIFBVYOPLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-13-14(12-17-16(5,6)7)8-10-18(13)11-9-15(2,3)4/h8,10,17H,9,11-12H2,1-7H3.
What are the key properties of N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(3,3-dimethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 250.43 g/mol, XLogP of 4.12, 4 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]-2-methylpropan-2-amine is sourced from PubChem (CID 114196102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).