1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate

C19H31ClN2O2 — CID 24994467

IUPAC1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate
SMILESCCCCN(CCCC)CC(CC)OC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C19H31ClN2O2/c1-4-7-11-22(12-8-5-2)14-16(6-3)24-19(23)17-10-9-15(21)13-18(17)20/h9-10,13,16H,4-8,11-12,14,21H2,1-3H3
InChIKeySWPRRVSTKFQDFR-UHFFFAOYSA-N
MW354.92 g/mol
LogP4.76
Rot. Bonds11

About 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate

1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate (PubChem CID 24994467) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate
PubChem CID24994467
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Name1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate
SMILESCCCCN(CCCC)CC(CC)OC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C19H31ClN2O2/c1-4-7-11-22(12-8-5-2)14-16(6-3)24-19(23)17-10-9-15(21)13-18(17)20/h9-10,13,16H,4-8,11-12,14,21H2,1-3H3
InChIKeySWPRRVSTKFQDFR-UHFFFAOYSA-N
XLogP4.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate 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-(4-amino-2-chlorobenzoyl)oxybutanoic acid
CID 64662601
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027371
1-(4-amino-2-chlorophenyl)dodecan-1-one
CID 65426442
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
CID 69125562
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
1-(4-amino-2-chlorophenyl)-2-propylpentan-1-one
CID 82988049
4-amino-N-butan-2-yl-2-chloro-N-methylbenzamide;hydrochloride
CID 119737738
4-amino-2-chloro-N-(2-ethylbutyl)benzamide
CID 115738201
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate
CID 67420819
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455

Frequently Asked Questions

What is the IUPAC name of 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate?
The IUPAC name of 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate (CID 24994467) is 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate.
What is the SMILES notation for 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate?
The canonical SMILES for 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate is CCCCN(CCCC)CC(CC)OC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate?
The InChIKey is SWPRRVSTKFQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2O2/c1-4-7-11-22(12-8-5-2)14-16(6-3)24-19(23)17-10-9-15(21)13-18(17)20/h9-10,13,16H,4-8,11-12,14,21H2,1-3H3.
What are the key properties of 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate?
1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate has a molecular weight of 354.92 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 24994467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).