(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate

C21H24N2O3 — CID 59572119

IUPAC(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate
SMILESCCCCCCC#Cc1cccc(OC(=O)Oc2ccc(N)c(N)c2)c1
InChIInChI=1S/C21H24N2O3/c1-2-3-4-5-6-7-9-16-10-8-11-17(14-16)25-21(24)26-18-12-13-19(22)20(23)15-18/h8,10-15H,2-6,22-23H2,1H3
InChIKeyBSSMIOLFFBQHHQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.75
Rot. Bonds6

About (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate

(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate (PubChem CID 59572119) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate.

Molecular Properties

Compound Name(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate
PubChem CID59572119
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate
SMILESCCCCCCC#Cc1cccc(OC(=O)Oc2ccc(N)c(N)c2)c1
InChIInChI=1S/C21H24N2O3/c1-2-3-4-5-6-7-9-16-10-8-11-17(14-16)25-21(24)26-18-12-13-19(22)20(23)15-18/h8,10-15H,2-6,22-23H2,1H3
InChIKeyBSSMIOLFFBQHHQ-UHFFFAOYSA-N
XLogP4.75
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate 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-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277
[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
CID 70446708
butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium
CID 22420317
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
CID 57074500
1-bromo-3-non-1-ynylbenzene
CID 155367802
tridec-1-ynylbenzene
CID 19991064
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
(3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate
CID 59572167
[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate
CID 91197376

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate?
The IUPAC name of (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate (CID 59572119) is (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate.
What is the SMILES notation for (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate?
The canonical SMILES for (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate is CCCCCCC#Cc1cccc(OC(=O)Oc2ccc(N)c(N)c2)c1.
What is the InChIKey of (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate?
The InChIKey is BSSMIOLFFBQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-3-4-5-6-7-9-16-10-8-11-17(14-16)25-21(24)26-18-12-13-19(22)20(23)15-18/h8,10-15H,2-6,22-23H2,1H3.
What are the key properties of (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate?
(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate has a molecular weight of 352.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate is sourced from PubChem (CID 59572119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).