N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

C14H21N2O+ — CID 5212174

IUPACN-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCCOc1ccc(NC2=[NH+]CCCCC2)cc1
InChIInChI=1S/C14H20N2O/c1-2-17-13-9-7-12(8-10-13)16-14-6-4-3-5-11-15-14/h7-10H,2-6,11H2,1H3,(H,15,16)/p+1
InChIKeyFVKYQHGTZNYLRC-UHFFFAOYSA-O
MW233.34 g/mol
LogP1.55
Rot. Bonds3

About N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (PubChem CID 5212174) has the molecular formula C14H21N2O+ and a molecular weight of 233.34 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
PubChem CID5212174
Molecular FormulaC14H21N2O+
Molecular Weight233.34 g/mol
Exact Mass233.16
IUPAC NameN-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCCOc1ccc(NC2=[NH+]CCCCC2)cc1
InChIInChI=1S/C14H20N2O/c1-2-17-13-9-7-12(8-10-13)16-14-6-4-3-5-11-15-14/h7-10H,2-6,11H2,1H3,(H,15,16)/p+1
InChIKeyFVKYQHGTZNYLRC-UHFFFAOYSA-O
XLogP1.55
TPSA35.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-N-(4-ethoxyphenyl)benzene-1,2,4-triamine
CID 106750281
N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79507627
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4-(4-ethoxyphenyl)-N-methylaniline
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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The IUPAC name of N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (CID 5212174) is N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is CCOc1ccc(NC2=[NH+]CCCCC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The InChIKey is FVKYQHGTZNYLRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O/c1-2-17-13-9-7-12(8-10-13)16-14-6-4-3-5-11-15-14/h7-10H,2-6,11H2,1H3,(H,15,16)/p+1.
What are the key properties of N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine has a molecular weight of 233.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is sourced from PubChem (CID 5212174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).