4-[3-(aminomethyl)phenyl]but-3-enenitrile

C11H12N2 — CID 170799388

IUPAC4-[3-(aminomethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1cccc(CN)c1
InChIInChI=1S/C11H12N2/c12-7-2-1-4-10-5-3-6-11(8-10)9-13/h1,3-6,8H,2,9,13H2
InChIKeyGJMMPIMBMCZLAG-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.07
Rot. Bonds3

About 4-[3-(aminomethyl)phenyl]but-3-enenitrile

4-[3-(aminomethyl)phenyl]but-3-enenitrile (PubChem CID 170799388) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]but-3-enenitrile
PubChem CID170799388
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-[3-(aminomethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1cccc(CN)c1
InChIInChI=1S/C11H12N2/c12-7-2-1-4-10-5-3-6-11(8-10)9-13/h1,3-6,8H,2,9,13H2
InChIKeyGJMMPIMBMCZLAG-UHFFFAOYSA-N
XLogP2.07
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-anilinophenyl)but-3-enenitrile
CID 170800636
N-[3-[3-(aminomethyl)phenyl]prop-2-enyl]acetamide
CID 169465154
[3-(aminomethyl)phenyl]methanamine;thiocyanic acid
CID 175054435
2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
CID 162394423
4-[2-(aminomethyl)phenyl]but-3-enenitrile
CID 170799386
4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile
CID 57091596
4-(2-amino-4-pyridinyl)but-3-enenitrile
CID 170799120
4-(4-amino-3-bromophenyl)but-3-enenitrile
CID 170800749
4-(3-morpholin-4-ylphenyl)but-3-enenitrile
CID 170800492
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
4-pyridin-3-ylbut-3-enenitrile
CID 170799077
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]but-3-enenitrile?
The IUPAC name of 4-[3-(aminomethyl)phenyl]but-3-enenitrile (CID 170799388) is 4-[3-(aminomethyl)phenyl]but-3-enenitrile.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]but-3-enenitrile?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]but-3-enenitrile is N#CCC=Cc1cccc(CN)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]but-3-enenitrile?
The InChIKey is GJMMPIMBMCZLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c12-7-2-1-4-10-5-3-6-11(8-10)9-13/h1,3-6,8H,2,9,13H2.
What are the key properties of 4-[3-(aminomethyl)phenyl]but-3-enenitrile?
4-[3-(aminomethyl)phenyl]but-3-enenitrile has a molecular weight of 172.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]but-3-enenitrile is sourced from PubChem (CID 170799388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).