1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol

C15H30N2O — CID 112748264

IUPAC1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCCNC1CC1
InChIInChI=1S/C15H30N2O/c1-13(18)12-15-6-3-2-4-10-17(15)11-5-9-16-14-7-8-14/h13-16,18H,2-12H2,1H3
InChIKeyZGORGMHAALFUNE-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.14
Rot. Bonds7

About 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol

1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol (PubChem CID 112748264) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol
PubChem CID112748264
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCCNC1CC1
InChIInChI=1S/C15H30N2O/c1-13(18)12-15-6-3-2-4-10-17(15)11-5-9-16-14-7-8-14/h13-16,18H,2-12H2,1H3
InChIKeyZGORGMHAALFUNE-UHFFFAOYSA-N
XLogP2.14
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
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 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol (CID 112748264) is 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1CCCNC1CC1.
What is the InChIKey of 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol?
The InChIKey is ZGORGMHAALFUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-13(18)12-15-6-3-2-4-10-17(15)11-5-9-16-14-7-8-14/h13-16,18H,2-12H2,1H3.
What are the key properties of 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol?
1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol has a molecular weight of 254.42 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(cyclopropylamino)propyl]azepan-2-yl]propan-2-ol is sourced from PubChem (CID 112748264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).