N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine

C19H36N2 — CID 123270462

IUPACN-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine
SMILESCCC(C)CCCC1=CC(CCCCCC(C)NC)N=C1
InChIInChI=1S/C19H36N2/c1-5-16(2)10-9-12-18-14-19(21-15-18)13-8-6-7-11-17(3)20-4/h14-17,19-20H,5-13H2,1-4H3
InChIKeyUIHFHPXFDLAYBH-UHFFFAOYSA-N
MW292.51 g/mol
LogP5.14
Rot. Bonds12

About N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine

N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine (PubChem CID 123270462) has the molecular formula C19H36N2 and a molecular weight of 292.51 g/mol. Its IUPAC name is N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine.

Molecular Properties

Compound NameN-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine
PubChem CID123270462
Molecular FormulaC19H36N2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC NameN-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine
SMILESCCC(C)CCCC1=CC(CCCCCC(C)NC)N=C1
InChIInChI=1S/C19H36N2/c1-5-16(2)10-9-12-18-14-19(21-15-18)13-8-6-7-11-17(3)20-4/h14-17,19-20H,5-13H2,1-4H3
InChIKeyUIHFHPXFDLAYBH-UHFFFAOYSA-N
XLogP5.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.14
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine?
The IUPAC name of N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine (CID 123270462) is N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine.
What is the SMILES notation for N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine?
The canonical SMILES for N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine is CCC(C)CCCC1=CC(CCCCCC(C)NC)N=C1.
What is the InChIKey of N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine?
The InChIKey is UIHFHPXFDLAYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2/c1-5-16(2)10-9-12-18-14-19(21-15-18)13-8-6-7-11-17(3)20-4/h14-17,19-20H,5-13H2,1-4H3.
What are the key properties of N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine?
N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine has a molecular weight of 292.51 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine is sourced from PubChem (CID 123270462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).