5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine

C12H20N2 — CID 163881533

IUPAC5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine
SMILESC[C@@H](c1cc(N)cc(N)c1)C(C)(C)C
InChIInChI=1S/C12H20N2/c1-8(12(2,3)4)9-5-10(13)7-11(14)6-9/h5-8H,13-14H2,1-4H3/t8-/m0/s1
InChIKeyPTPZYKWVUSYOOT-QMMMGPOBSA-N
MW192.31 g/mol
LogP3.00
Rot. Bonds1

About 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine

5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine (PubChem CID 163881533) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine
PubChem CID163881533
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine
SMILESC[C@@H](c1cc(N)cc(N)c1)C(C)(C)C
InChIInChI=1S/C12H20N2/c1-8(12(2,3)4)9-5-10(13)7-11(14)6-9/h5-8H,13-14H2,1-4H3/t8-/m0/s1
InChIKeyPTPZYKWVUSYOOT-QMMMGPOBSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
CID 11489581
5-(2,2-dimethylpentan-3-yl)benzene-1,3-diamine
CID 163693878
1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
CID 58051727
[3-(3,3-dimethylbutan-2-yl)phenyl]methanamine
CID 115018814
1-(3,3-dimethylbutan-2-yl)-4-iodobenzene
CID 176738844
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
4-[3-tert-butyl-5-(3,3-dimethylbutan-2-yl)phenyl]butan-1-amine
CID 70646238
3-chloro-5-(3,3-dimethylbutan-2-yl)pyridine
CID 176739073
1-(3,3-dimethylbutan-2-yl)-4-ethylbenzene
CID 59048816
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918
7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol
CID 129172512
4-(1-amino-2,2-dimethylpropyl)aniline
CID 70658463

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine?
The IUPAC name of 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine (CID 163881533) is 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine is C[C@@H](c1cc(N)cc(N)c1)C(C)(C)C.
What is the InChIKey of 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine?
The InChIKey is PTPZYKWVUSYOOT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2/c1-8(12(2,3)4)9-5-10(13)7-11(14)6-9/h5-8H,13-14H2,1-4H3/t8-/m0/s1.
What are the key properties of 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine?
5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine has a molecular weight of 192.31 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 163881533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).