N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide

C12H14N2O — CID 130253123

IUPACN-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide
SMILESC=C(N)/C(C)=C/c1ccccc1NC=O
InChIInChI=1S/C12H14N2O/c1-9(10(2)13)7-11-5-3-4-6-12(11)14-8-15/h3-8H,2,13H2,1H3,(H,14,15)/b9-7+
InChIKeyGHFPWDWHUDIOEZ-VQHVLOKHSA-N
MW202.26 g/mol
LogP2.13
Rot. Bonds4

About N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide

N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide (PubChem CID 130253123) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide
PubChem CID130253123
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC NameN-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide
SMILESC=C(N)/C(C)=C/c1ccccc1NC=O
InChIInChI=1S/C12H14N2O/c1-9(10(2)13)7-11-5-3-4-6-12(11)14-8-15/h3-8H,2,13H2,1H3,(H,14,15)/b9-7+
InChIKeyGHFPWDWHUDIOEZ-VQHVLOKHSA-N
XLogP2.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide?
The IUPAC name of N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide (CID 130253123) is N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide.
What is the SMILES notation for N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide?
The canonical SMILES for N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide is C=C(N)/C(C)=C/c1ccccc1NC=O.
What is the InChIKey of N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide?
The InChIKey is GHFPWDWHUDIOEZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9(10(2)13)7-11-5-3-4-6-12(11)14-8-15/h3-8H,2,13H2,1H3,(H,14,15)/b9-7+.
What are the key properties of N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide?
N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide has a molecular weight of 202.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide is sourced from PubChem (CID 130253123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).