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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Related Compounds

2-(4-Methoxyphenyl)-2-piperidin-1-ylethanamine
CID 3838116
[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-[2-(3,5-dimethyl-phenyl)-ethyl]-amine
CID 10003872
2-(4-Methoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
CID 3158581
2-(4-Methoxyphenyl)azepane
CID 3499053
1-N,1-N,3-N,3-N-tetraethyl-2-N-[(4-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 51039758
1-((4-Methoxyphenyl)methyl)-1,4-diazepane
CID 428506
N-[1-(4-methoxyphenyl)propyl]-N-methylethane-1,2-diamine
CID 56828624
2-(4-Methoxyphenyl)-2-(methylamino)acetonitrile
CID 387691
1,3-Propanediamine, N,N-diethyl-N'-(1-(4-methoxyphenyl)-2-phenylethyl)-
CID 411105
2-(4-Methoxyphenyl)piperazine
CID 2771753
(2-Amino-1-(4-Methoxyphenyl)Ethyl)Dimethylamine
CID 4998377
5-(Aminomethyl)-2-methoxybenzonitrile
CID 22744645

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).