2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol

C17H22N4O2 — CID 123568757

IUPAC2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol
SMILES[H]/N=C1\C=C(N(C)CC)/C(=N/c2ccc(N)cc2)C=C1OCCO
InChIInChI=1S/C17H22N4O2/c1-3-21(2)16-10-14(19)17(23-9-8-22)11-15(16)20-13-6-4-12(18)5-7-13/h4-7,10-11,19,22H,3,8-9,18H2,1-2H3/b19-14+,20-15+
InChIKeyZAFCHRBOFYQILA-PXXPDPNMSA-N
MW314.39 g/mol
LogP2.10
Rot. Bonds6

About 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol

2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol (PubChem CID 123568757) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol
PubChem CID123568757
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol
SMILES[H]/N=C1\C=C(N(C)CC)/C(=N/c2ccc(N)cc2)C=C1OCCO
InChIInChI=1S/C17H22N4O2/c1-3-21(2)16-10-14(19)17(23-9-8-22)11-15(16)20-13-6-4-12(18)5-7-13/h4-7,10-11,19,22H,3,8-9,18H2,1-2H3/b19-14+,20-15+
InChIKeyZAFCHRBOFYQILA-PXXPDPNMSA-N
XLogP2.10
TPSA94.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-aminophenyl)imino-4-butoxy-3-iminocyclohexa-1,4-dien-1-amine
CID 138503439
1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol
CID 138503436
4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol
CID 137031994
2-[2-[2-(4-aminophenoxy)ethyl-methylamino]ethoxy]ethanol
CID 114243002
2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
CID 123193698
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane
CID 161312064
3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol
CID 135138889
2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
CID 122370634
2-[2-amino-5-(dimethylamino)phenoxy]ethanol
CID 79589167
4-(dimethylaminodiazenyl)aniline
CID 71404531
2,4-bis[(4-aminophenyl)imino]-5-iminocyclohexan-1-one
CID 123171173

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol?
The IUPAC name of 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol (CID 123568757) is 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol.
What is the SMILES notation for 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol?
The canonical SMILES for 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol is [H]/N=C1\C=C(N(C)CC)/C(=N/c2ccc(N)cc2)C=C1OCCO.
What is the InChIKey of 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol?
The InChIKey is ZAFCHRBOFYQILA-PXXPDPNMSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-21(2)16-10-14(19)17(23-9-8-22)11-15(16)20-13-6-4-12(18)5-7-13/h4-7,10-11,19,22H,3,8-9,18H2,1-2H3/b19-14+,20-15+.
What are the key properties of 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol?
2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol has a molecular weight of 314.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol is sourced from PubChem (CID 123568757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).