(1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide

C13H16BrN5 — CID 172976417

IUPAC(1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(CCCC)cc1Br
InChIInChI=1S/C13H16BrN5/c1-2-3-4-9-5-6-11(10(14)7-9)18-19-12(8-15)13(16)17/h5-7,18H,2-4H2,1H3,(H3,16,17)/b19-12+
InChIKeyJIBMHTSLRCCIMT-XDHOZWIPSA-N
MW322.21 g/mol
LogP3.02
Rot. Bonds6

About (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172976417) has the molecular formula C13H16BrN5 and a molecular weight of 322.21 g/mol. Its IUPAC name is (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172976417
Molecular FormulaC13H16BrN5
Molecular Weight322.21 g/mol
Exact Mass321.06
IUPAC Name(1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(CCCC)cc1Br
InChIInChI=1S/C13H16BrN5/c1-2-3-4-9-5-6-11(10(14)7-9)18-19-12(8-15)13(16)17/h5-7,18H,2-4H2,1H3,(H3,16,17)/b19-12+
InChIKeyJIBMHTSLRCCIMT-XDHOZWIPSA-N
XLogP3.02
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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

2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile
CID 169338101
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
CID 172932086
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide
CID 172977189
(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
CID 172977487
(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978902
(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931818
(1Z)-2-amino-N-(3-bromo-2-chloro-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979744

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide (CID 172976417) is (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(CCCC)cc1Br.
What is the InChIKey of (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is JIBMHTSLRCCIMT-XDHOZWIPSA-N. The full InChI is InChI=1S/C13H16BrN5/c1-2-3-4-9-5-6-11(10(14)7-9)18-19-12(8-15)13(16)17/h5-7,18H,2-4H2,1H3,(H3,16,17)/b19-12+.
What are the key properties of (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 322.21 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).