tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate

C14H21Cl2N3O2 — CID 106890847

IUPACtert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C14H21Cl2N3O2/c1-14(2,3)21-13(20)19-6-4-5-18-12-10(15)7-9(17)8-11(12)16/h7-8,18H,4-6,17H2,1-3H3,(H,19,20)
InChIKeyFPXBZCLFLHZIIV-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate

tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate (PubChem CID 106890847) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
PubChem CID106890847
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC Nametert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C14H21Cl2N3O2/c1-14(2,3)21-13(20)19-6-4-5-18-12-10(15)7-9(17)8-11(12)16/h7-8,18H,4-6,17H2,1-3H3,(H,19,20)
InChIKeyFPXBZCLFLHZIIV-UHFFFAOYSA-N
XLogP3.90
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.90
H-Bond Donors ≤ 53
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

tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate
CID 107610574
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
CID 146312405
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609
methyl 3-(4-amino-2,6-dichloroanilino)propanoate
CID 106890049
tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019
tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
CID 113269164
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
tert-butyl N-[3-(5-amino-3-pyridinyl)propyl]carbamate
CID 122510246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate (CID 106890847) is tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1c(Cl)cc(N)cc1Cl.
What is the InChIKey of tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate?
The InChIKey is FPXBZCLFLHZIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3O2/c1-14(2,3)21-13(20)19-6-4-5-18-12-10(15)7-9(17)8-11(12)16/h7-8,18H,4-6,17H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate?
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate has a molecular weight of 334.25 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate is sourced from PubChem (CID 106890847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).