1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine

C13H22N2O — CID 116933248

IUPAC1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine
SMILESCCc1cc(C(N)CC(C)N)ccc1OC
InChIInChI=1S/C13H22N2O/c1-4-10-8-11(5-6-13(10)16-3)12(15)7-9(2)14/h5-6,8-9,12H,4,7,14-15H2,1-3H3
InChIKeyQTUFTDQWXNXBCI-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.99
Rot. Bonds5

About 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine

1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine (PubChem CID 116933248) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine
PubChem CID116933248
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine
SMILESCCc1cc(C(N)CC(C)N)ccc1OC
InChIInChI=1S/C13H22N2O/c1-4-10-8-11(5-6-13(10)16-3)12(15)7-9(2)14/h5-6,8-9,12H,4,7,14-15H2,1-3H3
InChIKeyQTUFTDQWXNXBCI-UHFFFAOYSA-N
XLogP1.99
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
1-(3-ethyl-4-methoxyphenyl)ethanol
CID 83529963
methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate
CID 116940192
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
1-(2-methoxy-5-pentan-3-ylphenyl)propan-2-amine
CID 117343720
1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933323
(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol
CID 71044038
(2R)-2-amino-2-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 66510832
1-(3-ethyl-4-methoxyphenyl)ethane-1,2-diol
CID 82281977
2-(3-ethyl-4-methoxyphenyl)-N-methylpropanehydrazide
CID 116845766
1-(3-ethyl-4-methoxyphenyl)-N,N,2-trimethylpropane-1,3-diamine
CID 116904678

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine?
The IUPAC name of 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine (CID 116933248) is 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine.
What is the SMILES notation for 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine?
The canonical SMILES for 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine is CCc1cc(C(N)CC(C)N)ccc1OC.
What is the InChIKey of 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine?
The InChIKey is QTUFTDQWXNXBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-10-8-11(5-6-13(10)16-3)12(15)7-9(2)14/h5-6,8-9,12H,4,7,14-15H2,1-3H3.
What are the key properties of 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine?
1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine has a molecular weight of 222.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine is sourced from PubChem (CID 116933248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).