3-[(2S)-2-(dimethylamino)propoxy]aniline

C11H18N2O — CID 169112356

IUPAC3-[(2S)-2-(dimethylamino)propoxy]aniline
SMILESC[C@@H](COc1cccc(N)c1)N(C)C
InChIInChI=1S/C11H18N2O/c1-9(13(2)3)8-14-11-6-4-5-10(12)7-11/h4-7,9H,8,12H2,1-3H3/t9-/m0/s1
InChIKeyXPLJBKRSGCSJDA-VIFPVBQESA-N
MW194.28 g/mol
LogP1.60
Rot. Bonds4

About 3-[(2S)-2-(dimethylamino)propoxy]aniline

3-[(2S)-2-(dimethylamino)propoxy]aniline (PubChem CID 169112356) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-[(2S)-2-(dimethylamino)propoxy]aniline.

Molecular Properties

Compound Name3-[(2S)-2-(dimethylamino)propoxy]aniline
PubChem CID169112356
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-[(2S)-2-(dimethylamino)propoxy]aniline
SMILESC[C@@H](COc1cccc(N)c1)N(C)C
InChIInChI=1S/C11H18N2O/c1-9(13(2)3)8-14-11-6-4-5-10(12)7-11/h4-7,9H,8,12H2,1-3H3/t9-/m0/s1
InChIKeyXPLJBKRSGCSJDA-VIFPVBQESA-N
XLogP1.60
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-diethoxyethoxy)aniline
CID 81089807
3-(3-aminophenoxy)-2-methylpropanenitrile
CID 61036010
1-(3-aminophenoxy)-3-[1-methoxypropan-2-yl(methyl)amino]propan-2-ol
CID 61450020
2-(3-aminophenoxy)-N-[2-(dimethylamino)propyl]acetamide
CID 61140673
N,N-dimethyl-1-naphthalen-2-yloxypropan-2-amine
CID 4189894
3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
CID 43365525
1-(3-aminophenoxy)-3-ethoxypropan-2-ol
CID 10680007
1-(3-aminophenoxy)-3-[methyl(3-methylbutyl)amino]propan-2-ol
CID 61425754
3-[2-(dimethylamino)ethoxy]aniline;dihydrochloride
CID 66649609
3-pent-2-ynoxyaniline
CID 45091199
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
(2S)-1-(3-ethoxyphenoxy)propan-2-amine
CID 79002236

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(dimethylamino)propoxy]aniline?
The IUPAC name of 3-[(2S)-2-(dimethylamino)propoxy]aniline (CID 169112356) is 3-[(2S)-2-(dimethylamino)propoxy]aniline.
What is the SMILES notation for 3-[(2S)-2-(dimethylamino)propoxy]aniline?
The canonical SMILES for 3-[(2S)-2-(dimethylamino)propoxy]aniline is C[C@@H](COc1cccc(N)c1)N(C)C.
What is the InChIKey of 3-[(2S)-2-(dimethylamino)propoxy]aniline?
The InChIKey is XPLJBKRSGCSJDA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O/c1-9(13(2)3)8-14-11-6-4-5-10(12)7-11/h4-7,9H,8,12H2,1-3H3/t9-/m0/s1.
What are the key properties of 3-[(2S)-2-(dimethylamino)propoxy]aniline?
3-[(2S)-2-(dimethylamino)propoxy]aniline has a molecular weight of 194.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(dimethylamino)propoxy]aniline is sourced from PubChem (CID 169112356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).