3-N-(4-ethoxyphenyl)butane-1,3-diamine

C12H20N2O — CID 117027044

IUPAC3-N-(4-ethoxyphenyl)butane-1,3-diamine
SMILESCCOc1ccc(NC(C)CCN)cc1
InChIInChI=1S/C12H20N2O/c1-3-15-12-6-4-11(5-7-12)14-10(2)8-9-13/h4-7,10,14H,3,8-9,13H2,1-2H3
InChIKeyMDGJRUHQDBFXLQ-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.23
Rot. Bonds6

About 3-N-(4-ethoxyphenyl)butane-1,3-diamine

3-N-(4-ethoxyphenyl)butane-1,3-diamine (PubChem CID 117027044) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 3-N-(4-ethoxyphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-ethoxyphenyl)butane-1,3-diamine
PubChem CID117027044
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name3-N-(4-ethoxyphenyl)butane-1,3-diamine
SMILESCCOc1ccc(NC(C)CCN)cc1
InChIInChI=1S/C12H20N2O/c1-3-15-12-6-4-11(5-7-12)14-10(2)8-9-13/h4-7,10,14H,3,8-9,13H2,1-2H3
InChIKeyMDGJRUHQDBFXLQ-UHFFFAOYSA-N
XLogP2.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethoxy)-N-pentan-2-ylaniline
CID 107886099
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
CID 70605379
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
CID 161243666
4-ethoxy-N-hexan-3-ylaniline
CID 21311782
N-hexan-2-yl-4-propoxyaniline
CID 21311820
N-butan-2-yl-4-ethoxyaniline;2-hydroxyacetic acid
CID 67636325
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
4-(2-methoxyethoxy)-N-pentan-2-ylaniline
CID 43734198
N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine
CID 2377001
(1R)-1-(4-ethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171200689
1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-ethoxyphenyl)butane-1,3-diamine?
The IUPAC name of 3-N-(4-ethoxyphenyl)butane-1,3-diamine (CID 117027044) is 3-N-(4-ethoxyphenyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-(4-ethoxyphenyl)butane-1,3-diamine?
The canonical SMILES for 3-N-(4-ethoxyphenyl)butane-1,3-diamine is CCOc1ccc(NC(C)CCN)cc1.
What is the InChIKey of 3-N-(4-ethoxyphenyl)butane-1,3-diamine?
The InChIKey is MDGJRUHQDBFXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-15-12-6-4-11(5-7-12)14-10(2)8-9-13/h4-7,10,14H,3,8-9,13H2,1-2H3.
What are the key properties of 3-N-(4-ethoxyphenyl)butane-1,3-diamine?
3-N-(4-ethoxyphenyl)butane-1,3-diamine has a molecular weight of 208.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethoxyphenyl)butane-1,3-diamine is sourced from PubChem (CID 117027044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).