1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine

C25H39N3O — CID 174814941

IUPAC1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine
SMILESCCCCCC(C)(C)ON(C)C1(CCCC)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C25H39N3O/c1-6-8-13-18-24(3,4)29-28(5)25(19-9-7-2)20-16-23(17-21-25)27-26-22-14-11-10-12-15-22/h10-12,14-17,20H,6-9,13,18-19,21H2,1-5H3/b27-26+
InChIKeyMOGGFRKSHJPTGL-CYYJNZCTSA-N
MW397.61 g/mol
LogP7.77
Rot. Bonds12

About 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine

1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine (PubChem CID 174814941) has the molecular formula C25H39N3O and a molecular weight of 397.61 g/mol. Its IUPAC name is 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine
PubChem CID174814941
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC Name1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine
SMILESCCCCCC(C)(C)ON(C)C1(CCCC)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C25H39N3O/c1-6-8-13-18-24(3,4)29-28(5)25(19-9-7-2)20-16-23(17-21-25)27-26-22-14-11-10-12-15-22/h10-12,14-17,20H,6-9,13,18-19,21H2,1-5H3/b27-26+
InChIKeyMOGGFRKSHJPTGL-CYYJNZCTSA-N
XLogP7.77
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene
CID 175213041
1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
CID 70173104
4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 154209959
[4,4-bis(prop-2-enyl)cyclohexa-1,5-dien-1-yl]-phenyldiazene
CID 166792193
(1-butylcyclohexyl)-phenyldiazene
CID 134996647
N-octadecyl-4-phenyldiazenylaniline
CID 15787928
1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
CID 141317059
N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
CID 56924076
octoxy(phenyl)diazene
CID 19023895
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
1-butylxanthene-1-carboxylic acid
CID 67743111
N-(2-methyltridecan-2-yl)aniline
CID 67784312

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine (CID 174814941) is 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine is CCCCCC(C)(C)ON(C)C1(CCCC)C=CC(/N=N/c2ccccc2)=CC1.
What is the InChIKey of 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine?
The InChIKey is MOGGFRKSHJPTGL-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H39N3O/c1-6-8-13-18-24(3,4)29-28(5)25(19-9-7-2)20-16-23(17-21-25)27-26-22-14-11-10-12-15-22/h10-12,14-17,20H,6-9,13,18-19,21H2,1-5H3/b27-26+.
What are the key properties of 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine?
1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine has a molecular weight of 397.61 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 174814941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).