N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine

C17H27N3O — CID 104879613

IUPACN-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine
SMILESCCn1nc(CNCCCCOC(C)C)c2ccccc21
InChIInChI=1S/C17H27N3O/c1-4-20-17-10-6-5-9-15(17)16(19-20)13-18-11-7-8-12-21-14(2)3/h5-6,9-10,14,18H,4,7-8,11-13H2,1-3H3
InChIKeyLETDNVMPWBKCFI-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.35
Rot. Bonds9

About N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine

N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine (PubChem CID 104879613) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine.

Molecular Properties

Compound NameN-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine
PubChem CID104879613
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine
SMILESCCn1nc(CNCCCCOC(C)C)c2ccccc21
InChIInChI=1S/C17H27N3O/c1-4-20-17-10-6-5-9-15(17)16(19-20)13-18-11-7-8-12-21-14(2)3/h5-6,9-10,14,18H,4,7-8,11-13H2,1-3H3
InChIKeyLETDNVMPWBKCFI-UHFFFAOYSA-N
XLogP3.35
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine?
The IUPAC name of N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine (CID 104879613) is N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine.
What is the SMILES notation for N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine?
The canonical SMILES for N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine is CCn1nc(CNCCCCOC(C)C)c2ccccc21.
What is the InChIKey of N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine?
The InChIKey is LETDNVMPWBKCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-4-20-17-10-6-5-9-15(17)16(19-20)13-18-11-7-8-12-21-14(2)3/h5-6,9-10,14,18H,4,7-8,11-13H2,1-3H3.
What are the key properties of N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine?
N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylindazol-3-yl)methyl]-4-propan-2-yloxybutan-1-amine is sourced from PubChem (CID 104879613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).