1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine

C16H28N2 — CID 114209707

IUPAC1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNC(c1ccn(CCCC(C)(C)C)c1)C1CC1
InChIInChI=1S/C16H28N2/c1-16(2,3)9-5-10-18-11-8-14(12-18)15(17-4)13-6-7-13/h8,11-13,15,17H,5-7,9-10H2,1-4H3
InChIKeyQRIUAJLBAGTVPH-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.98
Rot. Bonds6

About 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine

1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 114209707) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID114209707
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNC(c1ccn(CCCC(C)(C)C)c1)C1CC1
InChIInChI=1S/C16H28N2/c1-16(2,3)9-5-10-18-11-8-14(12-18)15(17-4)13-6-7-13/h8,11-13,15,17H,5-7,9-10H2,1-4H3
InChIKeyQRIUAJLBAGTVPH-UHFFFAOYSA-N
XLogP3.98
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine (CID 114209707) is 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine is CNC(c1ccn(CCCC(C)(C)C)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is QRIUAJLBAGTVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-16(2,3)9-5-10-18-11-8-14(12-18)15(17-4)13-6-7-13/h8,11-13,15,17H,5-7,9-10H2,1-4H3.
What are the key properties of 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine?
1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 248.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[1-(4,4-dimethylpentyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 114209707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).