1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine

C13H22N2O — CID 83961932

IUPAC1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
SMILESCCOc1ccc(NCC(N)C(C)C)cc1
InChIInChI=1S/C13H22N2O/c1-4-16-12-7-5-11(6-8-12)15-9-13(14)10(2)3/h5-8,10,13,15H,4,9,14H2,1-3H3
InChIKeyWFCGLLRSIWVSMP-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.48
Rot. Bonds6

About 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine

1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine (PubChem CID 83961932) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
PubChem CID83961932
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
SMILESCCOc1ccc(NCC(N)C(C)C)cc1
InChIInChI=1S/C13H22N2O/c1-4-16-12-7-5-11(6-8-12)15-9-13(14)10(2)3/h5-8,10,13,15H,4,9,14H2,1-3H3
InChIKeyWFCGLLRSIWVSMP-UHFFFAOYSA-N
XLogP2.48
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.48
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

1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961469
3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine
CID 83945808
diethyl 2-[(4-ethoxyanilino)methyl]propanedioate
CID 10244822
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
1-N-(4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 83955072
1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine
CID 83951307
(2R)-3-methyl-1-N-phenylbutane-1,2-diamine
CID 89354678
N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline
CID 54796469
4-ethoxy-N-[2-(4-ethylphenoxy)propyl]aniline
CID 54796515
(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 7230989
methyl 2-bromo-3-(4-ethoxyanilino)propanoate
CID 103231740

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine (CID 83961932) is 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine is CCOc1ccc(NCC(N)C(C)C)cc1.
What is the InChIKey of 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine?
The InChIKey is WFCGLLRSIWVSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-16-12-7-5-11(6-8-12)15-9-13(14)10(2)3/h5-8,10,13,15H,4,9,14H2,1-3H3.
What are the key properties of 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine?
1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine has a molecular weight of 222.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 83961932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).