2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine

C11H14ClN3 — CID 146851550

IUPAC2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine
SMILESC/N=C(\CN)C(Cl)=C(N)c1ccccc1
InChIInChI=1S/C11H14ClN3/c1-15-9(7-13)10(12)11(14)8-5-3-2-4-6-8/h2-6H,7,13-14H2,1H3/b11-10?,15-9+
InChIKeyBHZUOGLRIQDZMK-SGSGYMQLSA-N
MW223.71 g/mol
LogP1.58
Rot. Bonds3

About 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine

2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine (PubChem CID 146851550) has the molecular formula C11H14ClN3 and a molecular weight of 223.71 g/mol. Its IUPAC name is 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine
PubChem CID146851550
Molecular FormulaC11H14ClN3
Molecular Weight223.71 g/mol
Exact Mass223.09
IUPAC Name2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine
SMILESC/N=C(\CN)C(Cl)=C(N)c1ccccc1
InChIInChI=1S/C11H14ClN3/c1-15-9(7-13)10(12)11(14)8-5-3-2-4-6-8/h2-6H,7,13-14H2,1H3/b11-10?,15-9+
InChIKeyBHZUOGLRIQDZMK-SGSGYMQLSA-N
XLogP1.58
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.71
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dichloroplatinum;1,2-diphenylethene-1,2-diamine
CID 88758515
ethene;N'-methylbenzenecarboximidamide
CID 142294327
2-methylimino-1,3-diphenylpropan-1-one
CID 57257488
2-[amino(phenyl)methylidene]propane-1,3-diol
CID 67517507
(Z)-2-chloro-3-phenylpent-2-enamide
CID 22020272
2-[(Z)-(2-amino-1-phenylethylidene)amino]guanidine
CID 45034354
acetyl chloride;benzamide
CID 160666659
3,3-dibromo-2-phenylprop-2-en-1-amine
CID 13320133
(Z)-2-(aminomethyl)-3-chloro-3-phenylprop-2-enenitrile
CID 143141101
(Z)-2-N-methyl-1-phenylprop-1-ene-1,2-diamine
CID 145093299
2-phenylprop-2-en-1-amine;propane
CID 143101756
1,2-diphenylethene-1,2-diamine;sulfuric acid
CID 70255418

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine?
The IUPAC name of 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine (CID 146851550) is 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine.
What is the SMILES notation for 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine?
The canonical SMILES for 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine is C/N=C(\CN)C(Cl)=C(N)c1ccccc1.
What is the InChIKey of 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine?
The InChIKey is BHZUOGLRIQDZMK-SGSGYMQLSA-N. The full InChI is InChI=1S/C11H14ClN3/c1-15-9(7-13)10(12)11(14)8-5-3-2-4-6-8/h2-6H,7,13-14H2,1H3/b11-10?,15-9+.
What are the key properties of 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine?
2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine has a molecular weight of 223.71 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylimino-1-phenylbut-1-ene-1,4-diamine is sourced from PubChem (CID 146851550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).