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

C18H26N6 — CID 89354990

IUPAC1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine
SMILESCC(N)N(c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(C)N
InChIInChI=1S/C18H26N6/c1-13(19)24(14(2)20)18-11-7-16(8-12-18)22-21-15-5-9-17(10-6-15)23(3)4/h5-14H,19-20H2,1-4H3/b22-21+
InChIKeyPMLFCQSFUVXPDU-QURGRASLSA-N
MW326.45 g/mol
LogP3.58
Rot. Bonds6

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

1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine (PubChem CID 89354990) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine
PubChem CID89354990
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine
SMILESCC(N)N(c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(C)N
InChIInChI=1S/C18H26N6/c1-13(19)24(14(2)20)18-11-7-16(8-12-18)22-21-15-5-9-17(10-6-15)23(3)4/h5-14H,19-20H2,1-4H3/b22-21+
InChIKeyPMLFCQSFUVXPDU-QURGRASLSA-N
XLogP3.58
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Related Compounds

1-N'-(1-aminoethyl)-1-N'-[4-[(4-methylphenyl)diazenyl]phenyl]ethane-1,1-diamine
CID 89354989
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-methylpropan-1-one
CID 59751506
N,N-dimethyl-4-[(4-methylsulfanylphenyl)diazenyl]aniline
CID 145427736
4-[(3,5-difluorophenyl)diazenyl]-N,N-dimethylaniline
CID 9592
4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide
CID 122538081
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
(NE)-N-[1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethylidene]hydroxylamine
CID 135538380
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
CID 18548168

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine?
The IUPAC name of 1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine (CID 89354990) is 1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine?
The canonical SMILES for 1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine is CC(N)N(c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(C)N.
What is the InChIKey of 1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine?
The InChIKey is PMLFCQSFUVXPDU-QURGRASLSA-N. The full InChI is InChI=1S/C18H26N6/c1-13(19)24(14(2)20)18-11-7-16(8-12-18)22-21-15-5-9-17(10-6-15)23(3)4/h5-14H,19-20H2,1-4H3/b22-21+.
What are the key properties of 1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine?
1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine has a molecular weight of 326.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine is sourced from PubChem (CID 89354990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).