5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile

C17H25N3O — CID 65341186

IUPAC5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile
SMILESCOc1ccc(C2C(N)CCCCN2C(C)C)cc1C#N
InChIInChI=1S/C17H25N3O/c1-12(2)20-9-5-4-6-15(19)17(20)13-7-8-16(21-3)14(10-13)11-18/h7-8,10,12,15,17H,4-6,9,19H2,1-3H3
InChIKeyZZWPSRSWXONYLH-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.83
Rot. Bonds3

About 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile

5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile (PubChem CID 65341186) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile
PubChem CID65341186
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile
SMILESCOc1ccc(C2C(N)CCCCN2C(C)C)cc1C#N
InChIInChI=1S/C17H25N3O/c1-12(2)20-9-5-4-6-15(19)17(20)13-7-8-16(21-3)14(10-13)11-18/h7-8,10,12,15,17H,4-6,9,19H2,1-3H3
InChIKeyZZWPSRSWXONYLH-UHFFFAOYSA-N
XLogP2.83
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile?
The IUPAC name of 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile (CID 65341186) is 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile is COc1ccc(C2C(N)CCCCN2C(C)C)cc1C#N.
What is the InChIKey of 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile?
The InChIKey is ZZWPSRSWXONYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12(2)20-9-5-4-6-15(19)17(20)13-7-8-16(21-3)14(10-13)11-18/h7-8,10,12,15,17H,4-6,9,19H2,1-3H3.
What are the key properties of 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile?
5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile is sourced from PubChem (CID 65341186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).