3-[[(2S)-2-(methylamino)propoxy]methyl]aniline

C11H18N2O — CID 57117145

IUPAC3-[[(2S)-2-(methylamino)propoxy]methyl]aniline
SMILESCN[C@@H](C)COCc1cccc(N)c1
InChIInChI=1S/C11H18N2O/c1-9(13-2)7-14-8-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8,12H2,1-2H3/t9-/m0/s1
InChIKeyHVHSXVJFGRIEPC-VIFPVBQESA-N
MW194.28 g/mol
LogP1.39
Rot. Bonds5

About 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline

3-[[(2S)-2-(methylamino)propoxy]methyl]aniline (PubChem CID 57117145) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline.

Molecular Properties

Compound Name3-[[(2S)-2-(methylamino)propoxy]methyl]aniline
PubChem CID57117145
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-[[(2S)-2-(methylamino)propoxy]methyl]aniline
SMILESCN[C@@H](C)COCc1cccc(N)c1
InChIInChI=1S/C11H18N2O/c1-9(13-2)7-14-8-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8,12H2,1-2H3/t9-/m0/s1
InChIKeyHVHSXVJFGRIEPC-VIFPVBQESA-N
XLogP1.39
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 57007296
3-[2-methoxy-2-(methylamino)ethyl]aniline
CID 154269600
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CID 20583824
1-(3-aminophenyl)-2-[(3-bromophenyl)methoxy]ethanol
CID 82828468
3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline
CID 15084974
1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)methanesulfonamide
CID 43256349
[3-[(3-aminophenyl)methoxymethyl]phenyl]carbamic acid
CID 66896866
3-N-(1-phenylmethoxypropan-2-yl)butane-2,3-diamine
CID 130995877
3-(1,1-difluoroethoxymethyl)aniline
CID 68640561
3-[(E)-4-(methylamino)pent-1-enyl]aniline
CID 18388238
[3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate
CID 62500028
methyl 3-[(3-methoxyphenyl)methoxy]-2-methylpropanoate
CID 43537941

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline?
The IUPAC name of 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline (CID 57117145) is 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline.
What is the SMILES notation for 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline?
The canonical SMILES for 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline is CN[C@@H](C)COCc1cccc(N)c1.
What is the InChIKey of 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline?
The InChIKey is HVHSXVJFGRIEPC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O/c1-9(13-2)7-14-8-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8,12H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline?
3-[[(2S)-2-(methylamino)propoxy]methyl]aniline has a molecular weight of 194.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(methylamino)propoxy]methyl]aniline is sourced from PubChem (CID 57117145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).