methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate

C18H23NO2 — CID 11778695

IUPACmethyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CCCN)c2cccc(C(C)C)cc1-2
InChIInChI=1S/C18H23NO2/c1-12(2)13-6-4-8-15-14(7-5-9-19)11-17(16(15)10-13)18(20)21-3/h4,6,8,10-12H,5,7,9,19H2,1-3H3
InChIKeyOVJHGDZAXOFLRF-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.59
Rot. Bonds5

About methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate

methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate (PubChem CID 11778695) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate
PubChem CID11778695
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namemethyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CCCN)c2cccc(C(C)C)cc1-2
InChIInChI=1S/C18H23NO2/c1-12(2)13-6-4-8-15-14(7-5-9-19)11-17(16(15)10-13)18(20)21-3/h4,6,8,10-12H,5,7,9,19H2,1-3H3
InChIKeyOVJHGDZAXOFLRF-UHFFFAOYSA-N
XLogP3.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate?
The IUPAC name of methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate (CID 11778695) is methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate.
What is the SMILES notation for methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate?
The canonical SMILES for methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate is COC(=O)c1cc(CCCN)c2cccc(C(C)C)cc1-2.
What is the InChIKey of methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate?
The InChIKey is OVJHGDZAXOFLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(2)13-6-4-8-15-14(7-5-9-19)11-17(16(15)10-13)18(20)21-3/h4,6,8,10-12H,5,7,9,19H2,1-3H3.
What are the key properties of methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate?
methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate is sourced from PubChem (CID 11778695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).