2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine

C18H28N2O — CID 79972652

IUPAC2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine
SMILESCOCCN1CCCCC(N)C1c1ccccc1C1CC1
InChIInChI=1S/C18H28N2O/c1-21-13-12-20-11-5-4-8-17(19)18(20)16-7-3-2-6-15(16)14-9-10-14/h2-3,6-7,14,17-18H,4-5,8-13,19H2,1H3
InChIKeyAWDSYDOOWNDMBW-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.06
Rot. Bonds5

About 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine

2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine (PubChem CID 79972652) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine.

Molecular Properties

Compound Name2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine
PubChem CID79972652
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine
SMILESCOCCN1CCCCC(N)C1c1ccccc1C1CC1
InChIInChI=1S/C18H28N2O/c1-21-13-12-20-11-5-4-8-17(19)18(20)16-7-3-2-6-15(16)14-9-10-14/h2-3,6-7,14,17-18H,4-5,8-13,19H2,1H3
InChIKeyAWDSYDOOWNDMBW-UHFFFAOYSA-N
XLogP3.06
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine?
The IUPAC name of 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine (CID 79972652) is 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine.
What is the SMILES notation for 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine?
The canonical SMILES for 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine is COCCN1CCCCC(N)C1c1ccccc1C1CC1.
What is the InChIKey of 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine?
The InChIKey is AWDSYDOOWNDMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-21-13-12-20-11-5-4-8-17(19)18(20)16-7-3-2-6-15(16)14-9-10-14/h2-3,6-7,14,17-18H,4-5,8-13,19H2,1H3.
What are the key properties of 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine?
2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine has a molecular weight of 288.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine is sourced from PubChem (CID 79972652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).