1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine

C13H22N2O — CID 115196776

IUPAC1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine
SMILESCCOc1ccc(CCNCC(C)N)cc1
InChIInChI=1S/C13H22N2O/c1-3-16-13-6-4-12(5-7-13)8-9-15-10-11(2)14/h4-7,11,15H,3,8-10,14H2,1-2H3
InChIKeyKIGWNNASRMLQKJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.56
Rot. Bonds7

About 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine

1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine (PubChem CID 115196776) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine
PubChem CID115196776
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine
SMILESCCOc1ccc(CCNCC(C)N)cc1
InChIInChI=1S/C13H22N2O/c1-3-16-13-6-4-12(5-7-13)8-9-15-10-11(2)14/h4-7,11,15H,3,8-10,14H2,1-2H3
InChIKeyKIGWNNASRMLQKJ-UHFFFAOYSA-N
XLogP1.56
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.56
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

6-(4-ethoxyphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65308994
N-(2-aminopropyl)-3-(4-ethoxyphenyl)propanamide
CID 110833167
N'-[2-(4-ethoxyphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202111
3-[2-(4-ethoxyphenyl)ethylamino]propane-1-thiol
CID 115225112
1-N-[2-(4-ethoxyphenyl)-2-methylpropyl]propane-1,2-diamine
CID 115197050
(2R)-4-(4-ethoxyphenyl)-N-methylbutan-2-amine
CID 93007407
3-(4-ethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 64664768
4-(4-ethoxyphenyl)-N-ethylbutan-2-amine
CID 43279773
methyl 2-[2-(4-ethoxyphenyl)ethylamino]acetate
CID 115233033
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 961342
1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine
CID 115196851
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291298

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine?
The IUPAC name of 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine (CID 115196776) is 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine is CCOc1ccc(CCNCC(C)N)cc1.
What is the InChIKey of 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine?
The InChIKey is KIGWNNASRMLQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-16-13-6-4-12(5-7-13)8-9-15-10-11(2)14/h4-7,11,15H,3,8-10,14H2,1-2H3.
What are the key properties of 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine?
1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine has a molecular weight of 222.33 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-ethoxyphenyl)ethyl]propane-1,2-diamine is sourced from PubChem (CID 115196776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).