4-N-octan-4-yl-2-propoxybenzene-1,4-diamine

C17H30N2O — CID 106022654

IUPAC4-N-octan-4-yl-2-propoxybenzene-1,4-diamine
SMILESCCCCC(CCC)Nc1ccc(N)c(OCCC)c1
InChIInChI=1S/C17H30N2O/c1-4-7-9-14(8-5-2)19-15-10-11-16(18)17(13-15)20-12-6-3/h10-11,13-14,19H,4-9,12,18H2,1-3H3
InChIKeyMPDWKQCJDNGELZ-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.83
Rot. Bonds10

About 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine

4-N-octan-4-yl-2-propoxybenzene-1,4-diamine (PubChem CID 106022654) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-octan-4-yl-2-propoxybenzene-1,4-diamine
PubChem CID106022654
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name4-N-octan-4-yl-2-propoxybenzene-1,4-diamine
SMILESCCCCC(CCC)Nc1ccc(N)c(OCCC)c1
InChIInChI=1S/C17H30N2O/c1-4-7-9-14(8-5-2)19-15-10-11-16(18)17(13-15)20-12-6-3/h10-11,13-14,19H,4-9,12,18H2,1-3H3
InChIKeyMPDWKQCJDNGELZ-UHFFFAOYSA-N
XLogP4.83
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine 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

2-methoxy-4-N-octan-4-ylbenzene-1,4-diamine
CID 114137996
4-N-octan-4-yl-2-propan-2-yloxybenzene-1,4-diamine
CID 106022537
2-(4-amino-3-propoxyanilino)-N-methylpropanamide
CID 55232152
4-N-[1-(4-fluorophenyl)ethyl]-2-propoxybenzene-1,4-diamine
CID 63676849
4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452
2-(4-amino-3-propoxyanilino)-N,N-dimethylpropanamide
CID 63672206
4-N-(3-methylpentan-3-yl)-2-propoxybenzene-1,4-diamine
CID 114174133
4-N-phenyl-2-propoxybenzene-1,4-diamine
CID 55233336
4-N-hexan-2-yl-2-propan-2-yloxybenzene-1,4-diamine
CID 83002251
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
4-N-(2-methyl-1-thiophen-2-ylpropyl)-2-propoxybenzene-1,4-diamine
CID 63675669
4-octoxy-2-propoxyaniline
CID 63676334

Frequently Asked Questions

What is the IUPAC name of 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine?
The IUPAC name of 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine (CID 106022654) is 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine is CCCCC(CCC)Nc1ccc(N)c(OCCC)c1.
What is the InChIKey of 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine?
The InChIKey is MPDWKQCJDNGELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-7-9-14(8-5-2)19-15-10-11-16(18)17(13-15)20-12-6-3/h10-11,13-14,19H,4-9,12,18H2,1-3H3.
What are the key properties of 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine?
4-N-octan-4-yl-2-propoxybenzene-1,4-diamine has a molecular weight of 278.44 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-octan-4-yl-2-propoxybenzene-1,4-diamine is sourced from PubChem (CID 106022654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).