N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

C19H30N4O — CID 71929287

IUPACN-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCC(C)CCn1cccc1CNCC1CCOC1c1cnn(C)c1
InChIInChI=1S/C19H30N4O/c1-15(2)6-9-23-8-4-5-18(23)13-20-11-16-7-10-24-19(16)17-12-21-22(3)14-17/h4-5,8,12,14-16,19-20H,6-7,9-11,13H2,1-3H3
InChIKeyWDIOOWXADPBYFY-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.14
Rot. Bonds8

About N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 71929287) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID71929287
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC NameN-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCC(C)CCn1cccc1CNCC1CCOC1c1cnn(C)c1
InChIInChI=1S/C19H30N4O/c1-15(2)6-9-23-8-4-5-18(23)13-20-11-16-7-10-24-19(16)17-12-21-22(3)14-17/h4-5,8,12,14-16,19-20H,6-7,9-11,13H2,1-3H3
InChIKeyWDIOOWXADPBYFY-UHFFFAOYSA-N
XLogP3.14
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 71929287) is N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is CC(C)CCn1cccc1CNCC1CCOC1c1cnn(C)c1.
What is the InChIKey of N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is WDIOOWXADPBYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-15(2)6-9-23-8-4-5-18(23)13-20-11-16-7-10-24-19(16)17-12-21-22(3)14-17/h4-5,8,12,14-16,19-20H,6-7,9-11,13H2,1-3H3.
What are the key properties of N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 330.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 71929287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).