N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine

C18H22BrCl2N3O — CID 145271664

IUPACN'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine
SMILESNCCNCCNCc1cc(Cl)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C18H22BrCl2N3O/c19-18-10-15(20)2-1-14(18)12-25-17-8-13(7-16(21)9-17)11-24-6-5-23-4-3-22/h1-2,7-10,23-24H,3-6,11-12,22H2
InChIKeyIFQBRIOUAHYRMI-UHFFFAOYSA-N
MW447.20 g/mol
LogP3.97
Rot. Bonds10

About N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine

N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine (PubChem CID 145271664) has the molecular formula C18H22BrCl2N3O and a molecular weight of 447.20 g/mol. Its IUPAC name is N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine
PubChem CID145271664
Molecular FormulaC18H22BrCl2N3O
Molecular Weight447.20 g/mol
Exact Mass445.03
IUPAC NameN'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine
SMILESNCCNCCNCc1cc(Cl)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C18H22BrCl2N3O/c19-18-10-15(20)2-1-14(18)12-25-17-8-13(7-16(21)9-17)11-24-6-5-23-4-3-22/h1-2,7-10,23-24H,3-6,11-12,22H2
InChIKeyIFQBRIOUAHYRMI-UHFFFAOYSA-N
XLogP3.97
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.20
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine (CID 145271664) is N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine is NCCNCCNCc1cc(Cl)cc(OCc2ccc(Cl)cc2Br)c1.
What is the InChIKey of N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine?
The InChIKey is IFQBRIOUAHYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrCl2N3O/c19-18-10-15(20)2-1-14(18)12-25-17-8-13(7-16(21)9-17)11-24-6-5-23-4-3-22/h1-2,7-10,23-24H,3-6,11-12,22H2.
What are the key properties of N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine?
N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 447.20 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 145271664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).