1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate

C18H30N2O3 — CID 175698572

IUPAC1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate
SMILESCC(=O)OOC(C)c1ccc(N(CC(C)C)CC(C)C)c(N)c1
InChIInChI=1S/C18H30N2O3/c1-12(2)10-20(11-13(3)4)18-8-7-16(9-17(18)19)14(5)22-23-15(6)21/h7-9,12-14H,10-11,19H2,1-6H3
InChIKeyPWTVLQJHFZXOMX-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.94
Rot. Bonds8

About 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate

1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate (PubChem CID 175698572) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate.

Molecular Properties

Compound Name1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate
PubChem CID175698572
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate
SMILESCC(=O)OOC(C)c1ccc(N(CC(C)C)CC(C)C)c(N)c1
InChIInChI=1S/C18H30N2O3/c1-12(2)10-20(11-13(3)4)18-8-7-16(9-17(18)19)14(5)22-23-15(6)21/h7-9,12-14H,10-11,19H2,1-6H3
InChIKeyPWTVLQJHFZXOMX-UHFFFAOYSA-N
XLogP3.94
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 90464891
2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 90458916
methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
CID 122586806
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
1-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]ethanone
CID 63532802
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate?
The IUPAC name of 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate (CID 175698572) is 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate.
What is the SMILES notation for 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate?
The canonical SMILES for 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate is CC(=O)OOC(C)c1ccc(N(CC(C)C)CC(C)C)c(N)c1.
What is the InChIKey of 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate?
The InChIKey is PWTVLQJHFZXOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-12(2)10-20(11-13(3)4)18-8-7-16(9-17(18)19)14(5)22-23-15(6)21/h7-9,12-14H,10-11,19H2,1-6H3.
What are the key properties of 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate?
1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate has a molecular weight of 322.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate is sourced from PubChem (CID 175698572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).