N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride

C15H26ClN3 — CID 126599350

IUPACN-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride
SMILESC=CC(C(C)C)C(C)CC(/N=C(\C)Cl)=C(\N)C(=C)N
InChIInChI=1S/C15H26ClN3/c1-7-13(9(2)3)10(4)8-14(19-12(6)16)15(18)11(5)17/h7,9-10,13H,1,5,8,17-18H2,2-4,6H3/b15-14+,19-12+
InChIKeyJRWGVZASLKFGBJ-CXOWERHOSA-N
MW283.85 g/mol
LogP3.77
Rot. Bonds7

About N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride

N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride (PubChem CID 126599350) has the molecular formula C15H26ClN3 and a molecular weight of 283.85 g/mol. Its IUPAC name is N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride
PubChem CID126599350
Molecular FormulaC15H26ClN3
Molecular Weight283.85 g/mol
Exact Mass283.18
IUPAC NameN-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride
SMILESC=CC(C(C)C)C(C)CC(/N=C(\C)Cl)=C(\N)C(=C)N
InChIInChI=1S/C15H26ClN3/c1-7-13(9(2)3)10(4)8-14(19-12(6)16)15(18)11(5)17/h7,9-10,13H,1,5,8,17-18H2,2-4,6H3/b15-14+,19-12+
InChIKeyJRWGVZASLKFGBJ-CXOWERHOSA-N
XLogP3.77
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride
CID 126598647
4,5-dimethylhex-1-en-2-amine
CID 129255783
4-methyl-5-methylsulfanyl-3-propan-2-ylpent-1-ene
CID 170369684
4-aminopent-4-en-2-ol
CID 88961101
4,5,6,7-tetramethyloct-1-en-2-amine
CID 155010763
N'-(2-methylbut-3-enyl)ethanimidamide
CID 123859645
N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride
CID 174110642
(1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane
CID 143331031
5-methyl-N-prop-1-en-2-ylhex-1-en-3-imine
CID 145061781
4-ethenyl-3,5-dimethylheptane
CID 90755259
2-methylpropane;prop-1-en-2-amine
CID 174893746
(2E,4E)-3-chloro-5-methylhepta-2,4-dien-4-amine
CID 145473645

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride?
The IUPAC name of N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride (CID 126599350) is N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride.
What is the SMILES notation for N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride?
The canonical SMILES for N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride is C=CC(C(C)C)C(C)CC(/N=C(\C)Cl)=C(\N)C(=C)N.
What is the InChIKey of N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride?
The InChIKey is JRWGVZASLKFGBJ-CXOWERHOSA-N. The full InChI is InChI=1S/C15H26ClN3/c1-7-13(9(2)3)10(4)8-14(19-12(6)16)15(18)11(5)17/h7,9-10,13H,1,5,8,17-18H2,2-4,6H3/b15-14+,19-12+.
What are the key properties of N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride?
N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride has a molecular weight of 283.85 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride is sourced from PubChem (CID 126599350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).