3-(2-aminobutoxymethyl)aniline

C11H18N2O — CID 57007296

IUPAC3-(2-aminobutoxymethyl)aniline
SMILESCCC(N)COCc1cccc(N)c1
InChIInChI=1S/C11H18N2O/c1-2-10(12)8-14-7-9-4-3-5-11(13)6-9/h3-6,10H,2,7-8,12-13H2,1H3
InChIKeyZJOXRFZAKIKUBS-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.52
Rot. Bonds5

About 3-(2-aminobutoxymethyl)aniline

3-(2-aminobutoxymethyl)aniline (PubChem CID 57007296) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-(2-aminobutoxymethyl)aniline.

Molecular Properties

Compound Name3-(2-aminobutoxymethyl)aniline
PubChem CID57007296
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-(2-aminobutoxymethyl)aniline
SMILESCCC(N)COCc1cccc(N)c1
InChIInChI=1S/C11H18N2O/c1-2-10(12)8-14-7-9-4-3-5-11(13)6-9/h3-6,10H,2,7-8,12-13H2,1H3
InChIKeyZJOXRFZAKIKUBS-UHFFFAOYSA-N
XLogP1.52
TPSA61.27 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 ≤ 51.52
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

(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine
CID 97057916
3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
3-[[(2S)-2-(methylamino)propoxy]methyl]aniline
CID 57117145
(2R)-1-[(3,4-dimethylphenyl)methoxy]butan-2-amine
CID 97057923
1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 22448356
(2R)-1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 95964424
1-[(2,6-difluorophenyl)methoxy]butan-2-amine
CID 102548785
3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline
CID 15084974
(Z)-1-phenylethene-1,2-diamine;1-phenylmethoxybutan-2-amine
CID 143293123
(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine
CID 97058295
1-(3-aminophenyl)-2-[(3-bromophenyl)methoxy]ethanol
CID 82828468
3-[[(3-aminophenyl)methoxy-dipropylsilyl]oxymethyl]aniline
CID 123861716

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobutoxymethyl)aniline?
The IUPAC name of 3-(2-aminobutoxymethyl)aniline (CID 57007296) is 3-(2-aminobutoxymethyl)aniline.
What is the SMILES notation for 3-(2-aminobutoxymethyl)aniline?
The canonical SMILES for 3-(2-aminobutoxymethyl)aniline is CCC(N)COCc1cccc(N)c1.
What is the InChIKey of 3-(2-aminobutoxymethyl)aniline?
The InChIKey is ZJOXRFZAKIKUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-10(12)8-14-7-9-4-3-5-11(13)6-9/h3-6,10H,2,7-8,12-13H2,1H3.
What are the key properties of 3-(2-aminobutoxymethyl)aniline?
3-(2-aminobutoxymethyl)aniline has a molecular weight of 194.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobutoxymethyl)aniline is sourced from PubChem (CID 57007296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).