3-[3-[methyl(propan-2-yl)amino]propoxy]aniline

C13H22N2O — CID 43365525

IUPAC3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
SMILESCC(C)N(C)CCCOc1cccc(N)c1
InChIInChI=1S/C13H22N2O/c1-11(2)15(3)8-5-9-16-13-7-4-6-12(14)10-13/h4,6-7,10-11H,5,8-9,14H2,1-3H3
InChIKeyTYEPFUKVBXMMTD-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.38
Rot. Bonds6

About 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline

3-[3-[methyl(propan-2-yl)amino]propoxy]aniline (PubChem CID 43365525) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline.

Molecular Properties

Compound Name3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
PubChem CID43365525
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
SMILESCC(C)N(C)CCCOc1cccc(N)c1
InChIInChI=1S/C13H22N2O/c1-11(2)15(3)8-5-9-16-13-7-4-6-12(14)10-13/h4,6-7,10-11H,5,8-9,14H2,1-3H3
InChIKeyTYEPFUKVBXMMTD-UHFFFAOYSA-N
XLogP2.38
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

3-[2-(dimethylamino)ethoxy]aniline;dihydrochloride
CID 66649609
N-[2-[3-(aminomethyl)phenoxy]ethyl]-N-methylpropan-2-amine
CID 43253419
5-[3-(3-aminophenoxy)propyl-methylamino]pentan-1-ol
CID 107198256
2-[3-(3-aminophenoxy)propyl-methylamino]-N,N-dimethylacetamide
CID 43374542
3-[2-[cyclopropylmethyl(propan-2-yl)amino]ethoxy]aniline
CID 55001379
3-(3-aminophenoxy)-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
CID 61094495
3-[(2S)-2-(dimethylamino)propoxy]aniline
CID 169112356
3-[3-(4-methylpentoxy)propoxy]aniline
CID 43366169
3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline
CID 61414637
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
N-[2-(3-aminophenoxy)ethyl]-N,3,5-trimethylaniline
CID 62001427
3-[3-[(3-bromophenyl)methyl-methylamino]propoxy]aniline
CID 61415944

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline?
The IUPAC name of 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline (CID 43365525) is 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline.
What is the SMILES notation for 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline?
The canonical SMILES for 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline is CC(C)N(C)CCCOc1cccc(N)c1.
What is the InChIKey of 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline?
The InChIKey is TYEPFUKVBXMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11(2)15(3)8-5-9-16-13-7-4-6-12(14)10-13/h4,6-7,10-11H,5,8-9,14H2,1-3H3.
What are the key properties of 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline?
3-[3-[methyl(propan-2-yl)amino]propoxy]aniline has a molecular weight of 222.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl(propan-2-yl)amino]propoxy]aniline is sourced from PubChem (CID 43365525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).