2-[(1S)-1-aminoethyl]-4-tert-butylaniline

C12H20N2 — CID 130769790

IUPAC2-[(1S)-1-aminoethyl]-4-tert-butylaniline
SMILESC[C@H](N)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C12H20N2/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h5-8H,13-14H2,1-4H3/t8-/m0/s1
InChIKeyXMEOMCPZXIYGHX-QMMMGPOBSA-N
MW192.31 g/mol
LogP2.59
Rot. Bonds1

About 2-[(1S)-1-aminoethyl]-4-tert-butylaniline

2-[(1S)-1-aminoethyl]-4-tert-butylaniline (PubChem CID 130769790) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-tert-butylaniline.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-tert-butylaniline
PubChem CID130769790
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-[(1S)-1-aminoethyl]-4-tert-butylaniline
SMILESC[C@H](N)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C12H20N2/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h5-8H,13-14H2,1-4H3/t8-/m0/s1
InChIKeyXMEOMCPZXIYGHX-QMMMGPOBSA-N
XLogP2.59
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 ≤ 52.59
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-aminoethyl]-4-tert-butylaniline?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-tert-butylaniline (CID 130769790) is 2-[(1S)-1-aminoethyl]-4-tert-butylaniline.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-tert-butylaniline?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-tert-butylaniline is C[C@H](N)c1cc(C(C)(C)C)ccc1N.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-tert-butylaniline?
The InChIKey is XMEOMCPZXIYGHX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h5-8H,13-14H2,1-4H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-tert-butylaniline?
2-[(1S)-1-aminoethyl]-4-tert-butylaniline has a molecular weight of 192.31 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-tert-butylaniline is sourced from PubChem (CID 130769790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).