N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine

C13H22N2O — CID 83961727

IUPACN'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine
SMILESCCCOc1ccc(C)cc1NCCCN
InChIInChI=1S/C13H22N2O/c1-3-9-16-13-6-5-11(2)10-12(13)15-8-4-7-14/h5-6,10,15H,3-4,7-9,14H2,1-2H3
InChIKeyQOUJEJMAQVUPPP-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.54
Rot. Bonds7

About N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine

N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine (PubChem CID 83961727) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine
PubChem CID83961727
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine
SMILESCCCOc1ccc(C)cc1NCCCN
InChIInChI=1S/C13H22N2O/c1-3-9-16-13-6-5-11(2)10-12(13)15-8-4-7-14/h5-6,10,15H,3-4,7-9,14H2,1-2H3
InChIKeyQOUJEJMAQVUPPP-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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

2-(5-methyl-2-propoxyanilino)ethanethiol
CID 83961741
N,5-dimethyl-2-propoxyaniline
CID 82263415
N-(cyclopropylmethyl)-5-methyl-2-propoxyaniline
CID 83961753
2-ethoxy-N-(3-methoxypropyl)-5-methylaniline
CID 83961689
N-(2-cyclohexylethyl)-5-methyl-2-propoxyaniline
CID 83961757
N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine
CID 122646862
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
2-ethoxy-5-methyl-N-(3-phenylpropyl)aniline
CID 83961718
5-methyl-2-propoxy-N-(pyridin-3-ylmethyl)aniline
CID 83961735
2-methoxy-5-methyl-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096579
2-[4-(2-aminoethoxy)-3-[3-(4-methylphenyl)propylamino]phenyl]acetamide
CID 54357280
N-hexyl-2-(2-methoxyethoxy)-4-methylaniline
CID 54865095

Frequently Asked Questions

What is the IUPAC name of N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine?
The IUPAC name of N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine (CID 83961727) is N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine?
The canonical SMILES for N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine is CCCOc1ccc(C)cc1NCCCN.
What is the InChIKey of N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine?
The InChIKey is QOUJEJMAQVUPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-9-16-13-6-5-11(2)10-12(13)15-8-4-7-14/h5-6,10,15H,3-4,7-9,14H2,1-2H3.
What are the key properties of N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine?
N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine has a molecular weight of 222.33 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 83961727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).