N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine

C13H22N2O — CID 115201470

IUPACN'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine
SMILESCOc1ccccc1CCNCCCCN
InChIInChI=1S/C13H22N2O/c1-16-13-7-3-2-6-12(13)8-11-15-10-5-4-9-14/h2-3,6-7,15H,4-5,8-11,14H2,1H3
InChIKeyVCNZXLGUMVENDL-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.57
Rot. Bonds8

About N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine

N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine (PubChem CID 115201470) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine
PubChem CID115201470
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine
SMILESCOc1ccccc1CCNCCCCN
InChIInChI=1S/C13H22N2O/c1-16-13-7-3-2-6-12(13)8-11-15-10-5-4-9-14/h2-3,6-7,15H,4-5,8-11,14H2,1H3
InChIKeyVCNZXLGUMVENDL-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 542258
N-[2-(2-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 106261219
3-methoxy-N-[2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 106261296
3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol
CID 115225180
N-[2-(2-methoxyphenyl)ethyl]-5-phenylpentan-1-amine
CID 18790238
N'-[2-(2-methoxyphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198802
2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 12626553
N-[2-(2-methoxyphenyl)ethyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405438
4-[2-(2-methoxyphenyl)ethylamino]butan-2-ol
CID 106261294
2-cyclopropyl-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106261295
4-[[2-(2-methoxyphenyl)ethylamino]methyl]cyclohexan-1-amine
CID 115213507
N'-(2-methoxyphenyl)butane-1,4-diamine
CID 94254161

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine?
The IUPAC name of N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine (CID 115201470) is N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine is COc1ccccc1CCNCCCCN.
What is the InChIKey of N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine?
The InChIKey is VCNZXLGUMVENDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-16-13-7-3-2-6-12(13)8-11-15-10-5-4-9-14/h2-3,6-7,15H,4-5,8-11,14H2,1H3.
What are the key properties of N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine?
N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine has a molecular weight of 222.33 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 115201470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).