(4-amino-2-ethoxyphenyl) dodecyl carbonate

C21H35NO4 — CID 139745189

IUPAC(4-amino-2-ethoxyphenyl) dodecyl carbonate
SMILESCCCCCCCCCCCCOC(=O)Oc1ccc(N)cc1OCC
InChIInChI=1S/C21H35NO4/c1-3-5-6-7-8-9-10-11-12-13-16-25-21(23)26-19-15-14-18(22)17-20(19)24-4-2/h14-15,17H,3-13,16,22H2,1-2H3
InChIKeyOCJOZWMHDQFNRN-UHFFFAOYSA-N
MW365.51 g/mol
LogP6.10
Rot. Bonds14

About (4-amino-2-ethoxyphenyl) dodecyl carbonate

(4-amino-2-ethoxyphenyl) dodecyl carbonate (PubChem CID 139745189) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is (4-amino-2-ethoxyphenyl) dodecyl carbonate.

Molecular Properties

Compound Name(4-amino-2-ethoxyphenyl) dodecyl carbonate
PubChem CID139745189
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name(4-amino-2-ethoxyphenyl) dodecyl carbonate
SMILESCCCCCCCCCCCCOC(=O)Oc1ccc(N)cc1OCC
InChIInChI=1S/C21H35NO4/c1-3-5-6-7-8-9-10-11-12-13-16-25-21(23)26-19-15-14-18(22)17-20(19)24-4-2/h14-15,17H,3-13,16,22H2,1-2H3
InChIKeyOCJOZWMHDQFNRN-UHFFFAOYSA-N
XLogP6.10
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
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'}

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Related Compounds

(4-aminophenyl) decyl carbonate
CID 139745082
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
4-amino-2-nonoxybenzoic acid
CID 106954713
(2-aminophenyl) pentyl carbonate
CID 139745164
methyl 5-amino-2-heptoxybenzoate
CID 61306699
nonyl 5-amino-2-methoxybenzoate
CID 63450276
5-amino-2-propoxycarbonyloxybenzoic acid
CID 139745149
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
3-hexadecoxy-4-methylaniline
CID 57081496
[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101040963
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
octyl (2-pentylphenyl) carbonate
CID 67181173

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethoxyphenyl) dodecyl carbonate?
The IUPAC name of (4-amino-2-ethoxyphenyl) dodecyl carbonate (CID 139745189) is (4-amino-2-ethoxyphenyl) dodecyl carbonate.
What is the SMILES notation for (4-amino-2-ethoxyphenyl) dodecyl carbonate?
The canonical SMILES for (4-amino-2-ethoxyphenyl) dodecyl carbonate is CCCCCCCCCCCCOC(=O)Oc1ccc(N)cc1OCC.
What is the InChIKey of (4-amino-2-ethoxyphenyl) dodecyl carbonate?
The InChIKey is OCJOZWMHDQFNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-3-5-6-7-8-9-10-11-12-13-16-25-21(23)26-19-15-14-18(22)17-20(19)24-4-2/h14-15,17H,3-13,16,22H2,1-2H3.
What are the key properties of (4-amino-2-ethoxyphenyl) dodecyl carbonate?
(4-amino-2-ethoxyphenyl) dodecyl carbonate has a molecular weight of 365.51 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethoxyphenyl) dodecyl carbonate is sourced from PubChem (CID 139745189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).