dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate

C24H42N2O2 — CID 20514795

IUPACdodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(N)c(C(C)(C)CC)c(N)c1
InChIInChI=1S/C24H42N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(25)22(21(26)18-19)24(3,4)6-2/h17-18H,5-16,25-26H2,1-4H3
InChIKeyHMKVDEZNSQHWDG-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.62
Rot. Bonds14

About dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate

dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate (PubChem CID 20514795) has the molecular formula C24H42N2O2 and a molecular weight of 390.61 g/mol. Its IUPAC name is dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate.

Molecular Properties

Compound Namedodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate
PubChem CID20514795
Molecular FormulaC24H42N2O2
Molecular Weight390.61 g/mol
Exact Mass390.32
IUPAC Namedodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(N)c(C(C)(C)CC)c(N)c1
InChIInChI=1S/C24H42N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(25)22(21(26)18-19)24(3,4)6-2/h17-18H,5-16,25-26H2,1-4H3
InChIKeyHMKVDEZNSQHWDG-UHFFFAOYSA-N
XLogP6.62
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
decyl 3,5-diaminobenzoate
CID 22501528
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
CID 67786735
hexyl 3-amino-4-methoxybenzoate
CID 61310261
tridecyl 4-tert-butylbenzoate
CID 91724016
nonyl 4-amino-3-methylbenzoate
CID 63450150

Frequently Asked Questions

What is the IUPAC name of dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate?
The IUPAC name of dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate (CID 20514795) is dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate.
What is the SMILES notation for dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate?
The canonical SMILES for dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate is CCCCCCCCCCCCOC(=O)c1cc(N)c(C(C)(C)CC)c(N)c1.
What is the InChIKey of dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate?
The InChIKey is HMKVDEZNSQHWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(25)22(21(26)18-19)24(3,4)6-2/h17-18H,5-16,25-26H2,1-4H3.
What are the key properties of dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate?
dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate has a molecular weight of 390.61 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate is sourced from PubChem (CID 20514795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).