(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate

C16H17BrN2O2 — CID 61320857

IUPAC(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1N
InChIInChI=1S/C16H17BrN2O2/c1-19(2)15-8-5-12(9-14(15)18)16(20)21-10-11-3-6-13(17)7-4-11/h3-9H,10,18H2,1-2H3
InChIKeyUUADTYJBGCOFLH-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.45
Rot. Bonds4

About (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate

(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate (PubChem CID 61320857) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate
PubChem CID61320857
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1N
InChIInChI=1S/C16H17BrN2O2/c1-19(2)15-8-5-12(9-14(15)18)16(20)21-10-11-3-6-13(17)7-4-11/h3-9H,10,18H2,1-2H3
InChIKeyUUADTYJBGCOFLH-UHFFFAOYSA-N
XLogP3.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 61308490
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
2-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
(3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate
CID 115982388
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61322567
[2-(ethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61323136
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
(4-bromophenyl)methyl 4-(methylamino)benzoate
CID 104698988
benzyl 4-bromobenzoate
CID 603177
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate (CID 61320857) is (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1N.
What is the InChIKey of (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate?
The InChIKey is UUADTYJBGCOFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-19(2)15-8-5-12(9-14(15)18)16(20)21-10-11-3-6-13(17)7-4-11/h3-9H,10,18H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate?
(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate has a molecular weight of 349.23 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 61320857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).