4-[(2S)-2-aminopropyl]-2-methylbenzonitrile

C11H14N2 — CID 130648173

IUPAC4-[(2S)-2-aminopropyl]-2-methylbenzonitrile
SMILESCc1cc(C[C@H](C)N)ccc1C#N
InChIInChI=1S/C11H14N2/c1-8-5-10(6-9(2)13)3-4-11(8)7-12/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1
InChIKeyAYHGBRQBUHVTDN-VIFPVBQESA-N
MW174.25 g/mol
LogP1.76
Rot. Bonds2

About 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile

4-[(2S)-2-aminopropyl]-2-methylbenzonitrile (PubChem CID 130648173) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-aminopropyl]-2-methylbenzonitrile
PubChem CID130648173
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-[(2S)-2-aminopropyl]-2-methylbenzonitrile
SMILESCc1cc(C[C@H](C)N)ccc1C#N
InChIInChI=1S/C11H14N2/c1-8-5-10(6-9(2)13)3-4-11(8)7-12/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1
InChIKeyAYHGBRQBUHVTDN-VIFPVBQESA-N
XLogP1.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile?
The IUPAC name of 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile (CID 130648173) is 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile is Cc1cc(C[C@H](C)N)ccc1C#N.
What is the InChIKey of 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile?
The InChIKey is AYHGBRQBUHVTDN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2/c1-8-5-10(6-9(2)13)3-4-11(8)7-12/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile?
4-[(2S)-2-aminopropyl]-2-methylbenzonitrile has a molecular weight of 174.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-aminopropyl]-2-methylbenzonitrile is sourced from PubChem (CID 130648173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).