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

C12H22N4 — CID 86255808

IUPACN'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccccc1CNCCN
InChIInChI=1S/C12H22N4/c13-5-7-15-9-11-3-1-2-4-12(11)10-16-8-6-14/h1-4,15-16H,5-10,13-14H2
InChIKeyMAYMSZYIDFGXQU-UHFFFAOYSA-N
MW222.34 g/mol
LogP-0.22
Rot. Bonds8

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

N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 86255808) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine
PubChem CID86255808
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccccc1CNCCN
InChIInChI=1S/C12H22N4/c13-5-7-15-9-11-3-1-2-4-12(11)10-16-8-6-14/h1-4,15-16H,5-10,13-14H2
InChIKeyMAYMSZYIDFGXQU-UHFFFAOYSA-N
XLogP-0.22
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N'-[(2-fluorophenyl)methyl]hexane-1,6-diamine
CID 83960643
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine
CID 11255033
N-[[2-(aminomethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 166473574
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
N'-(quinoxalin-5-ylmethyl)ethane-1,2-diamine
CID 104614230
N'-[(2-cyclopropylphenyl)methyl]propane-1,3-diamine
CID 79979438
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
2-[(4-aminobutylamino)methyl]benzonitrile
CID 107935930
N'-[(2,3-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 60888346

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine (CID 86255808) is N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine is NCCNCc1ccccc1CNCCN.
What is the InChIKey of N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is MAYMSZYIDFGXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c13-5-7-15-9-11-3-1-2-4-12(11)10-16-8-6-14/h1-4,15-16H,5-10,13-14H2.
What are the key properties of N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine?
N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 222.34 g/mol, XLogP of -0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 86255808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).