3-[(2S)-2-aminopropyl]-2-methylbenzonitrile

C11H14N2 — CID 99945744

IUPAC3-[(2S)-2-aminopropyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1C[C@H](C)N
InChIInChI=1S/C11H14N2/c1-8(13)6-10-4-3-5-11(7-12)9(10)2/h3-5,8H,6,13H2,1-2H3/t8-/m0/s1
InChIKeyNMRVPOXUEWODNV-QMMMGPOBSA-N
MW174.25 g/mol
LogP1.76
Rot. Bonds2

About 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile

3-[(2S)-2-aminopropyl]-2-methylbenzonitrile (PubChem CID 99945744) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-aminopropyl]-2-methylbenzonitrile
PubChem CID99945744
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3-[(2S)-2-aminopropyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1C[C@H](C)N
InChIInChI=1S/C11H14N2/c1-8(13)6-10-4-3-5-11(7-12)9(10)2/h3-5,8H,6,13H2,1-2H3/t8-/m0/s1
InChIKeyNMRVPOXUEWODNV-QMMMGPOBSA-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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Related Compounds

3-(aminomethyl)-2-methylbenzonitrile
CID 67666670
1-(3-ethyl-2-methylphenyl)propan-2-amine
CID 134425754
(2R)-1-(3-fluoro-2-methylphenyl)propan-2-amine
CID 130795022
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
4-[(2S)-2-aminopropyl]-2-methylbenzonitrile
CID 130648173
2-[(2S)-2-aminopropyl]-5-chlorobenzonitrile
CID 131218490
2-[(2R)-2-aminopropyl]-6-methylaniline
CID 130618077
3-[(1R)-1-aminobutyl]-2-methylbenzonitrile
CID 130606694
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168
(2R)-1-(2-iodo-3-methylphenyl)propan-2-amine
CID 131014197
2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile
CID 63096527
2-[2-(2-aminopropyl)phenoxy]acetonitrile
CID 60907829

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile (CID 99945744) is 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1C[C@H](C)N.
What is the InChIKey of 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile?
The InChIKey is NMRVPOXUEWODNV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2/c1-8(13)6-10-4-3-5-11(7-12)9(10)2/h3-5,8H,6,13H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile?
3-[(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 3-[(2S)-2-aminopropyl]-2-methylbenzonitrile is sourced from PubChem (CID 99945744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).