N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide

C12H18ClN3O2 — CID 169365065

IUPACN'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C12H18ClN3O2/c13-9-12(14)15-10-1-3-11(4-2-10)16(5-7-17)6-8-18/h1-4,17-18H,5-9H2,(H2,14,15)
InChIKeyCHANXXKOGQHAPQ-UHFFFAOYSA-N
MW271.75 g/mol
LogP0.71
Rot. Bonds7

About N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide

N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide (PubChem CID 169365065) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide
PubChem CID169365065
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC NameN'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C12H18ClN3O2/c13-9-12(14)15-10-1-3-11(4-2-10)16(5-7-17)6-8-18/h1-4,17-18H,5-9H2,(H2,14,15)
InChIKeyCHANXXKOGQHAPQ-UHFFFAOYSA-N
XLogP0.71
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide (CID 169365065) is N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide is N/C(CCl)=N/c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide?
The InChIKey is CHANXXKOGQHAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c13-9-12(14)15-10-1-3-11(4-2-10)16(5-7-17)6-8-18/h1-4,17-18H,5-9H2,(H2,14,15).
What are the key properties of N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide?
N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide has a molecular weight of 271.75 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169365065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).