1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine

C17H23N5 — CID 89354989

IUPAC1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine
SMILESCc1ccc(/N=N/c2ccc(N(C(C)N)C(C)N)cc2)cc1
InChIInChI=1S/C17H23N5/c1-12-4-6-15(7-5-12)20-21-16-8-10-17(11-9-16)22(13(2)18)14(3)19/h4-11,13-14H,18-19H2,1-3H3/b21-20+
InChIKeyFVNLZVPSTAGMKG-QZQOTICOSA-N
MW297.41 g/mol
LogP3.83
Rot. Bonds5

About 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine

1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine (PubChem CID 89354989) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine
PubChem CID89354989
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine
SMILESCc1ccc(/N=N/c2ccc(N(C(C)N)C(C)N)cc2)cc1
InChIInChI=1S/C17H23N5/c1-12-4-6-15(7-5-12)20-21-16-8-10-17(11-9-16)22(13(2)18)14(3)19/h4-11,13-14H,18-19H2,1-3H3/b21-20+
InChIKeyFVNLZVPSTAGMKG-QZQOTICOSA-N
XLogP3.83
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine?
The IUPAC name of 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine (CID 89354989) is 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine?
The canonical SMILES for 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine is Cc1ccc(/N=N/c2ccc(N(C(C)N)C(C)N)cc2)cc1.
What is the InChIKey of 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine?
The InChIKey is FVNLZVPSTAGMKG-QZQOTICOSA-N. The full InChI is InChI=1S/C17H23N5/c1-12-4-6-15(7-5-12)20-21-16-8-10-17(11-9-16)22(13(2)18)14(3)19/h4-11,13-14H,18-19H2,1-3H3/b21-20+.
What are the key properties of 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine?
1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine has a molecular weight of 297.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine is sourced from PubChem (CID 89354989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).