1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine

C18H36N2 — CID 170309499

IUPAC1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine
SMILESCCCCCCC(C)(CCCCCC)N1CCC=C1N
InChIInChI=1S/C18H36N2/c1-4-6-8-10-14-18(3,15-11-9-7-5-2)20-16-12-13-17(20)19/h13H,4-12,14-16,19H2,1-3H3
InChIKeyUPBIGIMYOLEPBK-UHFFFAOYSA-N
MW280.50 g/mol
LogP5.19
Rot. Bonds11

About 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine

1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine (PubChem CID 170309499) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine.

Molecular Properties

Compound Name1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine
PubChem CID170309499
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine
SMILESCCCCCCC(C)(CCCCCC)N1CCC=C1N
InChIInChI=1S/C18H36N2/c1-4-6-8-10-14-18(3,15-11-9-7-5-2)20-16-12-13-17(20)19/h13H,4-12,14-16,19H2,1-3H3
InChIKeyUPBIGIMYOLEPBK-UHFFFAOYSA-N
XLogP5.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine?
The IUPAC name of 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine (CID 170309499) is 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine.
What is the SMILES notation for 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine?
The canonical SMILES for 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine is CCCCCCC(C)(CCCCCC)N1CCC=C1N.
What is the InChIKey of 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine?
The InChIKey is UPBIGIMYOLEPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-4-6-8-10-14-18(3,15-11-9-7-5-2)20-16-12-13-17(20)19/h13H,4-12,14-16,19H2,1-3H3.
What are the key properties of 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine?
1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine has a molecular weight of 280.50 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyltridecan-7-yl)-2,3-dihydropyrrol-5-amine is sourced from PubChem (CID 170309499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).