N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine

C20H31N3 — CID 118457747

IUPACN-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine
SMILESCCCCCCCn1nc(C(C)NC2CC2)c2ccc(C)cc21
InChIInChI=1S/C20H31N3/c1-4-5-6-7-8-13-23-19-14-15(2)9-12-18(19)20(22-23)16(3)21-17-10-11-17/h9,12,14,16-17,21H,4-8,10-11,13H2,1-3H3
InChIKeyHOHIXFIXDVGXGT-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.13
Rot. Bonds9

About N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine

N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine (PubChem CID 118457747) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine
PubChem CID118457747
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC NameN-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine
SMILESCCCCCCCn1nc(C(C)NC2CC2)c2ccc(C)cc21
InChIInChI=1S/C20H31N3/c1-4-5-6-7-8-13-23-19-14-15(2)9-12-18(19)20(22-23)16(3)21-17-10-11-17/h9,12,14,16-17,21H,4-8,10-11,13H2,1-3H3
InChIKeyHOHIXFIXDVGXGT-UHFFFAOYSA-N
XLogP5.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine?
The IUPAC name of N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine (CID 118457747) is N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine.
What is the SMILES notation for N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine?
The canonical SMILES for N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine is CCCCCCCn1nc(C(C)NC2CC2)c2ccc(C)cc21.
What is the InChIKey of N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine?
The InChIKey is HOHIXFIXDVGXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3/c1-4-5-6-7-8-13-23-19-14-15(2)9-12-18(19)20(22-23)16(3)21-17-10-11-17/h9,12,14,16-17,21H,4-8,10-11,13H2,1-3H3.
What are the key properties of N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine?
N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine has a molecular weight of 313.49 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine is sourced from PubChem (CID 118457747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).