4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride

C16H22ClFN2O — CID 142524350

IUPAC4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)NC(=O)c1ccc(/C=C/C(=C\F)CN)cc1.Cl
InChIInChI=1S/C16H21FN2O.ClH/c1-16(2,3)19-15(20)14-8-6-12(7-9-14)4-5-13(10-17)11-18;/h4-10H,11,18H2,1-3H3,(H,19,20);1H/b5-4+,13-10+;
InChIKeyHPTIYXKNWQSZJW-QNYRJWKHSA-N
MW312.82 g/mol
LogP3.46
Rot. Bonds4

About 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride

4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride (PubChem CID 142524350) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride
PubChem CID142524350
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)NC(=O)c1ccc(/C=C/C(=C\F)CN)cc1.Cl
InChIInChI=1S/C16H21FN2O.ClH/c1-16(2,3)19-15(20)14-8-6-12(7-9-14)4-5-13(10-17)11-18;/h4-10H,11,18H2,1-3H3,(H,19,20);1H/b5-4+,13-10+;
InChIKeyHPTIYXKNWQSZJW-QNYRJWKHSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride
CID 176897124
N-tert-butyl-4-[(1E,3Z)-4-fluorobuta-1,3-dienyl]benzamide
CID 175908847
N-tert-butyl-4-(3,3-dimethylbut-1-enyl)benzamide
CID 72568780
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
N-tert-butyl-4-[(E)-3-methylbut-1-enyl]benzamide
CID 59811412
4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide
CID 123727747
3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76928627
N-tert-butyl-4-carbamothioylbenzamide
CID 24710015
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
N-tert-butyl-4-(2-fluoroethoxy)benzamide
CID 130197731
N-tert-butyl-4-(125I)iodo(125I)benzamide
CID 177457231

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride?
The IUPAC name of 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride (CID 142524350) is 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride?
The canonical SMILES for 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride is CC(C)(C)NC(=O)c1ccc(/C=C/C(=C\F)CN)cc1.Cl.
What is the InChIKey of 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride?
The InChIKey is HPTIYXKNWQSZJW-QNYRJWKHSA-N. The full InChI is InChI=1S/C16H21FN2O.ClH/c1-16(2,3)19-15(20)14-8-6-12(7-9-14)4-5-13(10-17)11-18;/h4-10H,11,18H2,1-3H3,(H,19,20);1H/b5-4+,13-10+;.
What are the key properties of 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride?
4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride has a molecular weight of 312.82 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride is sourced from PubChem (CID 142524350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).