tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate

C16H23N3O2 — CID 130270935

IUPACtert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate
SMILESCc1cc(CCCNC(=O)OC(C)(C)C)c(C#N)cc1N
InChIInChI=1S/C16H23N3O2/c1-11-8-12(13(10-17)9-14(11)18)6-5-7-19-15(20)21-16(2,3)4/h8-9H,5-7,18H2,1-4H3,(H,19,20)
InChIKeyFLWALNWFRYSWLJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate

tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate (PubChem CID 130270935) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate
PubChem CID130270935
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate
SMILESCc1cc(CCCNC(=O)OC(C)(C)C)c(C#N)cc1N
InChIInChI=1S/C16H23N3O2/c1-11-8-12(13(10-17)9-14(11)18)6-5-7-19-15(20)21-16(2,3)4/h8-9H,5-7,18H2,1-4H3,(H,19,20)
InChIKeyFLWALNWFRYSWLJ-UHFFFAOYSA-N
XLogP2.91
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.91
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'}

Analyze tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate 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

tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate
CID 134513708
tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517926
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
CID 170490413
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate (CID 130270935) is tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate is Cc1cc(CCCNC(=O)OC(C)(C)C)c(C#N)cc1N.
What is the InChIKey of tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate?
The InChIKey is FLWALNWFRYSWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-8-12(13(10-17)9-14(11)18)6-5-7-19-15(20)21-16(2,3)4/h8-9H,5-7,18H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate?
tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate is sourced from PubChem (CID 130270935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).