N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride

C7H12Cl3N3 — CID 138478791

IUPACN-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride
SMILES[H]/N=C/CC(Cl)NC(Cl)C/N=C(\C)Cl
InChIInChI=1S/C7H12Cl3N3/c1-5(8)12-4-7(10)13-6(9)2-3-11/h3,6-7,11,13H,2,4H2,1H3/b11-3+,12-5+
InChIKeyBGHITRJEZZWQPM-FLUBKTQPSA-N
MW244.55 g/mol
LogP2.40
Rot. Bonds6

About N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride

N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride (PubChem CID 138478791) has the molecular formula C7H12Cl3N3 and a molecular weight of 244.55 g/mol. Its IUPAC name is N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride
PubChem CID138478791
Molecular FormulaC7H12Cl3N3
Molecular Weight244.55 g/mol
Exact Mass243.01
IUPAC NameN-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride
SMILES[H]/N=C/CC(Cl)NC(Cl)C/N=C(\C)Cl
InChIInChI=1S/C7H12Cl3N3/c1-5(8)12-4-7(10)13-6(9)2-3-11/h3,6-7,11,13H,2,4H2,1H3/b11-3+,12-5+
InChIKeyBGHITRJEZZWQPM-FLUBKTQPSA-N
XLogP2.40
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine
CID 91182947

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride?
The IUPAC name of N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride (CID 138478791) is N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride.
What is the SMILES notation for N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride?
The canonical SMILES for N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride is [H]/N=C/CC(Cl)NC(Cl)C/N=C(\C)Cl.
What is the InChIKey of N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride?
The InChIKey is BGHITRJEZZWQPM-FLUBKTQPSA-N. The full InChI is InChI=1S/C7H12Cl3N3/c1-5(8)12-4-7(10)13-6(9)2-3-11/h3,6-7,11,13H,2,4H2,1H3/b11-3+,12-5+.
What are the key properties of N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride?
N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride has a molecular weight of 244.55 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-[(1-chloro-3-iminopropyl)amino]ethyl]ethanimidoyl chloride is sourced from PubChem (CID 138478791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).