2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline

C12H20N2 — CID 130723578

IUPAC2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline
SMILESCc1cccc(N)c1[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H20N2/c1-8-6-5-7-9(13)10(8)11(14)12(2,3)4/h5-7,11H,13-14H2,1-4H3/t11-/m1/s1
InChIKeyCAVGAFHQOXURCC-LLVKDONJSA-N
MW192.31 g/mol
LogP2.62
Rot. Bonds1

About 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline

2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline (PubChem CID 130723578) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline
PubChem CID130723578
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline
SMILESCc1cccc(N)c1[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H20N2/c1-8-6-5-7-9(13)10(8)11(14)12(2,3)4/h5-7,11H,13-14H2,1-4H3/t11-/m1/s1
InChIKeyCAVGAFHQOXURCC-LLVKDONJSA-N
XLogP2.62
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline?
The IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline (CID 130723578) is 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline?
The canonical SMILES for 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline is Cc1cccc(N)c1[C@@H](N)C(C)(C)C.
What is the InChIKey of 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline?
The InChIKey is CAVGAFHQOXURCC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20N2/c1-8-6-5-7-9(13)10(8)11(14)12(2,3)4/h5-7,11H,13-14H2,1-4H3/t11-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline?
2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline has a molecular weight of 192.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline is sourced from PubChem (CID 130723578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).