N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C16H24N2O — CID 79507387

IUPACN-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCOCc1ccccc1CNC1=NCCCCC1
InChIInChI=1S/C16H24N2O/c1-2-19-13-15-9-6-5-8-14(15)12-18-16-10-4-3-7-11-17-16/h5-6,8-9H,2-4,7,10-13H2,1H3,(H,17,18)
InChIKeyMVLMZRHHYRKEIO-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.29
Rot. Bonds5

About N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79507387) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79507387
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC NameN-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCOCc1ccccc1CNC1=NCCCCC1
InChIInChI=1S/C16H24N2O/c1-2-19-13-15-9-6-5-8-14(15)12-18-16-10-4-3-7-11-17-16/h5-6,8-9H,2-4,7,10-13H2,1H3,(H,17,18)
InChIKeyMVLMZRHHYRKEIO-UHFFFAOYSA-N
XLogP3.29
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 20595374
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508567
N-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 106899630
2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-2-methylpropanamide
CID 61266399
N-(11-ethoxyundecyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 19771661
N-(2,2-diphenylbutyl)-2,3,4,5,6,7-hexahydroazocin-8-amine
CID 19812956
N-[[2-(ethoxymethyl)phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64915379
N-[2-(2-fluorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508323
[2-(ethoxymethyl)phenyl]methylcyanamide
CID 62481050
N-[[2-(ethoxymethyl)phenyl]methyl]-5-methylpyridazin-3-amine
CID 106549558
2-N-[[2-(ethoxymethyl)phenyl]methyl]pyrazine-2,6-diamine
CID 78988831
N-[[2-(ethoxymethyl)phenyl]methyl]-2,6-dimethylheptan-4-amine
CID 63448148

Frequently Asked Questions

What is the IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79507387) is N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCOCc1ccccc1CNC1=NCCCCC1.
What is the InChIKey of N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is MVLMZRHHYRKEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-2-19-13-15-9-6-5-8-14(15)12-18-16-10-4-3-7-11-17-16/h5-6,8-9H,2-4,7,10-13H2,1H3,(H,17,18).
What are the key properties of N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 260.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(ethoxymethyl)phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79507387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).