(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine

C12H19NO — CID 97057916

IUPAC(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine
SMILESCC[C@H](N)COCc1cccc(C)c1
InChIInChI=1S/C12H19NO/c1-3-12(13)9-14-8-11-6-4-5-10(2)7-11/h4-7,12H,3,8-9,13H2,1-2H3/t12-/m0/s1
InChIKeyLBJAGIHRCYYGHL-LBPRGKRZSA-N
MW193.29 g/mol
LogP2.25
Rot. Bonds5

About (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine

(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine (PubChem CID 97057916) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine
PubChem CID97057916
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine
SMILESCC[C@H](N)COCc1cccc(C)c1
InChIInChI=1S/C12H19NO/c1-3-12(13)9-14-8-11-6-4-5-10(2)7-11/h4-7,12H,3,8-9,13H2,1-2H3/t12-/m0/s1
InChIKeyLBJAGIHRCYYGHL-LBPRGKRZSA-N
XLogP2.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 57007296
3-(2-aminobutoxymethyl)benzonitrile
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(2R)-1-[(3,4-dimethylphenyl)methoxy]butan-2-amine
CID 97057923
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
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(2R)-1-[(2,4-dimethylphenyl)methoxy]butan-2-amine
CID 97057919
1-(2,2-dimethylpropoxymethyl)-3-methylbenzene
CID 91703784
(2R)-1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 95964424
1-[(2,6-difluorophenyl)methoxy]butan-2-amine
CID 102548785
3-methyl-1-(3-methylphenyl)pentan-2-amine
CID 62388327
N-methyl-1-[(3-methylphenyl)methoxy]methanamine
CID 142182109
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
1-[(2R)-2-chloro-3-phenylmethoxypropyl]-3-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine?
The IUPAC name of (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine (CID 97057916) is (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine.
What is the SMILES notation for (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine?
The canonical SMILES for (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine is CC[C@H](N)COCc1cccc(C)c1.
What is the InChIKey of (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine?
The InChIKey is LBJAGIHRCYYGHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-12(13)9-14-8-11-6-4-5-10(2)7-11/h4-7,12H,3,8-9,13H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine?
(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine has a molecular weight of 193.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methylphenyl)methoxy]butan-2-amine is sourced from PubChem (CID 97057916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).