N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine

C16H27N3O — CID 84749782

IUPACN-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCCNCC2)c(OCC)c1
InChIInChI=1S/C16H27N3O/c1-3-17-13-14-6-7-15(16(12-14)20-4-2)19-10-5-8-18-9-11-19/h6-7,12,17-18H,3-5,8-11,13H2,1-2H3
InChIKeyVVLPODDSXKNNQH-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.99
Rot. Bonds6

About N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine

N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine (PubChem CID 84749782) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine
PubChem CID84749782
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCCNCC2)c(OCC)c1
InChIInChI=1S/C16H27N3O/c1-3-17-13-14-6-7-15(16(12-14)20-4-2)19-10-5-8-18-9-11-19/h6-7,12,17-18H,3-5,8-11,13H2,1-2H3
InChIKeyVVLPODDSXKNNQH-UHFFFAOYSA-N
XLogP1.99
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]propan-2-amine
CID 84749780
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine
CID 84749774
N-[(3-ethoxy-4-piperidin-1-ylphenyl)methyl]-2-methoxyethanamine
CID 84749663
1-[2-ethoxy-4-(propylaminomethyl)phenyl]piperidin-4-ol
CID 84749929
N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine
CID 84750655
N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 84749252
N-[(3-ethoxy-4-morpholin-4-ylphenyl)methyl]-2-methylpropan-1-amine
CID 84749500
N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine
CID 84754145
2-[[3-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]acetic acid
CID 84749928
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905
N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750629
(3-methoxy-4-piperazin-1-ylphenyl)methanol
CID 84788686

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine (CID 84749782) is N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine is CCNCc1ccc(N2CCCNCC2)c(OCC)c1.
What is the InChIKey of N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine?
The InChIKey is VVLPODDSXKNNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-17-13-14-6-7-15(16(12-14)20-4-2)19-10-5-8-18-9-11-19/h6-7,12,17-18H,3-5,8-11,13H2,1-2H3.
What are the key properties of N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine?
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine has a molecular weight of 277.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 84749782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).