N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide

C11H13ClN4 — CID 88909481

IUPACN-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C
InChIInChI=1S/C11H13ClN4/c1-3-4-9-7-10(12)5-6-11(9)16(13)8-15-14-2/h3-8H,2,13H2,1H3/b4-3+,15-8-
InChIKeyBGXKSGZTZJXQOF-ZMPAYETISA-N
MW236.71 g/mol
LogP2.70
Rot. Bonds4

About N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide

N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide (PubChem CID 88909481) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide.

Molecular Properties

Compound NameN-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide
PubChem CID88909481
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC NameN-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C
InChIInChI=1S/C11H13ClN4/c1-3-4-9-7-10(12)5-6-11(9)16(13)8-15-14-2/h3-8H,2,13H2,1H3/b4-3+,15-8-
InChIKeyBGXKSGZTZJXQOF-ZMPAYETISA-N
XLogP2.70
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-dichloro-2-prop-1-enylbenzene
CID 70502505
(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 88582283
N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide
CID 176973944
1-(4-chloro-2-prop-1-enylphenyl)ethanone
CID 77442507
(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
CID 88909536
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
N,N'-diamino-N-(2-bromo-4-chlorophenyl)methanimidamide
CID 155468247
3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid
CID 88583184
4-chloro-2-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene
CID 173483379
methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 88909525
4-chloro-2-ethenyl-N,N-dimethylaniline
CID 143235220
ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
CID 88909563

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide?
The IUPAC name of N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide (CID 88909481) is N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide.
What is the SMILES notation for N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide?
The canonical SMILES for N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide is C=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C.
What is the InChIKey of N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide?
The InChIKey is BGXKSGZTZJXQOF-ZMPAYETISA-N. The full InChI is InChI=1S/C11H13ClN4/c1-3-4-9-7-10(12)5-6-11(9)16(13)8-15-14-2/h3-8H,2,13H2,1H3/b4-3+,15-8-.
What are the key properties of N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide?
N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide has a molecular weight of 236.71 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-N'-(methylideneamino)methanimidamide is sourced from PubChem (CID 88909481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).