N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine

C18H26N4O — CID 154146125

IUPACN'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(Oc2ccc(CNCCN)cc2)cc1
InChIInChI=1S/C18H26N4O/c19-9-11-21-13-15-1-5-17(6-2-15)23-18-7-3-16(4-8-18)14-22-12-10-20/h1-8,21-22H,9-14,19-20H2
InChIKeyVFQZULBEXWTTSL-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.58
Rot. Bonds10

About N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine

N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine (PubChem CID 154146125) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine
PubChem CID154146125
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC NameN'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(Oc2ccc(CNCCN)cc2)cc1
InChIInChI=1S/C18H26N4O/c19-9-11-21-13-15-1-5-17(6-2-15)23-18-7-3-16(4-8-18)14-22-12-10-20/h1-8,21-22H,9-14,19-20H2
InChIKeyVFQZULBEXWTTSL-UHFFFAOYSA-N
XLogP1.58
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N'-[[4-(2-silylethyl)phenyl]methyl]ethane-1,2-diamine
CID 123752632
N-[(4-phenoxyphenyl)methyl]pentan-1-amine
CID 10754466
N'-[(6-methoxynaphthalen-2-yl)methyl]ethane-1,2-diamine
CID 60887556
N'-[(4-trimethylsilylphenyl)methyl]ethane-1,2-diamine
CID 103437754
N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
CID 77385825
3-[(4-phenoxyphenyl)methylamino]propanenitrile
CID 115230861
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine (CID 154146125) is N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine is NCCNCc1ccc(Oc2ccc(CNCCN)cc2)cc1.
What is the InChIKey of N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is VFQZULBEXWTTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c19-9-11-21-13-15-1-5-17(6-2-15)23-18-7-3-16(4-8-18)14-22-12-10-20/h1-8,21-22H,9-14,19-20H2.
What are the key properties of N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine?
N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 314.43 g/mol, XLogP of 1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 154146125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).