5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine

C14H24N2O — CID 112647608

IUPAC5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
SMILESCc1cc(N)cc(NCCOCCC(C)C)c1
InChIInChI=1S/C14H24N2O/c1-11(2)4-6-17-7-5-16-14-9-12(3)8-13(15)10-14/h8-11,16H,4-7,15H2,1-3H3
InChIKeyMDQWSTAVZDQECC-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.05
Rot. Bonds7

About 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine

5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine (PubChem CID 112647608) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
PubChem CID112647608
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
SMILESCc1cc(N)cc(NCCOCCC(C)C)c1
InChIInChI=1S/C14H24N2O/c1-11(2)4-6-17-7-5-16-14-9-12(3)8-13(15)10-14/h8-11,16H,4-7,15H2,1-3H3
InChIKeyMDQWSTAVZDQECC-UHFFFAOYSA-N
XLogP3.05
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,6-Dihydroxyethylaminotoluene
CID 10130524
m-Tolylethanolamine
CID 66886
Ethyl [(3-methylphenyl)amino]acetate
CID 302673
N-Ethyl-N-(2-methoxyethyl)-m-toluidine
CID 92532
(3-Morpholinophenyl)methylamine
CID 2795550
Benzenamine, N-(2-ethoxyethyl)-N-ethyl-3-methyl-
CID 15375291
(R)-1-(3-Morpholin-4-YL-phenyl)-ethylamine
CID 42551788
Methyl-(2-morpholin-4-yl-benzyl)-amine
CID 7064030
(S)-1-(3-morpholinophenyl)ethanamine
CID 42551790
2-Propanol, 1-(isopropylamino)-3-m-toluidino-, dihydrochloride
CID 209575
Methyl(((4-(morpholin-4-yl)phenyl)methyl))amine
CID 7060570
3-Methyl-4-morpholinoaniline
CID 10607787

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine?
The IUPAC name of 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine (CID 112647608) is 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine?
The canonical SMILES for 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine is Cc1cc(N)cc(NCCOCCC(C)C)c1.
What is the InChIKey of 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine?
The InChIKey is MDQWSTAVZDQECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-11(2)4-6-17-7-5-16-14-9-12(3)8-13(15)10-14/h8-11,16H,4-7,15H2,1-3H3.
What are the key properties of 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine?
5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine has a molecular weight of 236.36 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 112647608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).