N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine

C16H31N5O — CID 69239417

IUPACN'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
SMILESCOc1cccc(CNCCNCCNCCNCCN)c1
InChIInChI=1S/C16H31N5O/c1-22-16-4-2-3-15(13-16)14-21-12-11-20-10-9-19-8-7-18-6-5-17/h2-4,13,18-21H,5-12,14,17H2,1H3
InChIKeyFQCIHJYEPHEKPV-UHFFFAOYSA-N
MW309.46 g/mol
LogP-0.49
Rot. Bonds14

About N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine

N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine (PubChem CID 69239417) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
PubChem CID69239417
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC NameN'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
SMILESCOc1cccc(CNCCNCCNCCNCCN)c1
InChIInChI=1S/C16H31N5O/c1-22-16-4-2-3-15(13-16)14-21-12-11-20-10-9-19-8-7-18-6-5-17/h2-4,13,18-21H,5-12,14,17H2,1H3
InChIKeyFQCIHJYEPHEKPV-UHFFFAOYSA-N
XLogP-0.49
TPSA83.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239709
3-[(3-methoxyphenyl)methylamino]propane-1-thiol
CID 115224939
3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 114293504
4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 106844685
N'-[(6-methoxynaphthalen-2-yl)methyl]ethane-1,2-diamine
CID 60887556
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
1-[2-[(3-methoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721134
N-(hydrazinylmethyl)-1-(3-methoxyphenyl)methanamine
CID 115260862
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine (CID 69239417) is N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine is COc1cccc(CNCCNCCNCCNCCN)c1.
What is the InChIKey of N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine?
The InChIKey is FQCIHJYEPHEKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-22-16-4-2-3-15(13-16)14-21-12-11-20-10-9-19-8-7-18-6-5-17/h2-4,13,18-21H,5-12,14,17H2,1H3.
What are the key properties of N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine?
N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine has a molecular weight of 309.46 g/mol, XLogP of -0.49, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 69239417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).