N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine

C13H22N2O — CID 60895275

IUPACN'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
SMILESCCOc1cccc(CNCCCCN)c1
InChIInChI=1S/C13H22N2O/c1-2-16-13-7-5-6-12(10-13)11-15-9-4-3-8-14/h5-7,10,15H,2-4,8-9,11,14H2,1H3
InChIKeyUGLCAWBIKUQIIQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.91
Rot. Bonds8

About N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine

N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine (PubChem CID 60895275) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
PubChem CID60895275
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
SMILESCCOc1cccc(CNCCCCN)c1
InChIInChI=1S/C13H22N2O/c1-2-16-13-7-5-6-12(10-13)11-15-9-4-3-8-14/h5-7,10,15H,2-4,8-9,11,14H2,1H3
InChIKeyUGLCAWBIKUQIIQ-UHFFFAOYSA-N
XLogP1.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905042
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
2-(4-chlorophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 17208568
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
2-[2-[(3-ethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295669
N-[(3-ethoxyphenyl)methyl]-2-ethylsulfonylethanamine
CID 60871815
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
CID 63654869
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine (CID 60895275) is N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine is CCOc1cccc(CNCCCCN)c1.
What is the InChIKey of N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine?
The InChIKey is UGLCAWBIKUQIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-16-13-7-5-6-12(10-13)11-15-9-4-3-8-14/h5-7,10,15H,2-4,8-9,11,14H2,1H3.
What are the key properties of N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine?
N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine has a molecular weight of 222.33 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 60895275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).