(E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride

C13H19ClN2 — CID 69131247

IUPAC(E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride
SMILESCCCC/N=C(N)/C=C/c1ccccc1.Cl
InChIInChI=1S/C13H18N2.ClH/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12;/h4-10H,2-3,11H2,1H3,(H2,14,15);1H/b10-9+;
InChIKeyKZUDAKOOEIQQNX-RRABGKBLSA-N
MW238.76 g/mol
LogP3.28
Rot. Bonds5

About (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride

(E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride (PubChem CID 69131247) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride.

Molecular Properties

Compound Name(E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride
PubChem CID69131247
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name(E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride
SMILESCCCC/N=C(N)/C=C/c1ccccc1.Cl
InChIInChI=1S/C13H18N2.ClH/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12;/h4-10H,2-3,11H2,1H3,(H2,14,15);1H/b10-9+;
InChIKeyKZUDAKOOEIQQNX-RRABGKBLSA-N
XLogP3.28
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride
CID 70532791
N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide
CID 91609124
(2E,4E)-N-butyl-3-tert-butyl-5-phenylpenta-2,4-dien-1-imine
CID 10015927
(E)-N'-[(4-fluorophenyl)methyl]-3-phenylprop-2-enimidamide;hydrochloride
CID 69118649
(Z)-3-butylimino-1,3-diphenylprop-1-en-1-amine
CID 11000397
pentan-1-ol;(E)-stilbene
CID 172553874
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
[(1E,3E)-3-bromonona-1,3-dienyl]benzene
CID 135039609
1,3-diphenylprop-2-en-1-one;pentylthiourea
CID 174617876
N'-butyl-N-hydroxybenzenecarboximidamide
CID 12936228

Frequently Asked Questions

What is the IUPAC name of (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride?
The IUPAC name of (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride (CID 69131247) is (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride.
What is the SMILES notation for (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride?
The canonical SMILES for (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride is CCCC/N=C(N)/C=C/c1ccccc1.Cl.
What is the InChIKey of (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride?
The InChIKey is KZUDAKOOEIQQNX-RRABGKBLSA-N. The full InChI is InChI=1S/C13H18N2.ClH/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12;/h4-10H,2-3,11H2,1H3,(H2,14,15);1H/b10-9+;.
What are the key properties of (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride?
(E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride has a molecular weight of 238.76 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride is sourced from PubChem (CID 69131247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).