tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate

C16H23N3O2 — CID 102730593

IUPACtert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate
SMILESCc1cccc(NC(C#N)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-12-6-5-7-13(10-12)19-14(11-17)8-9-18-15(20)21-16(2,3)4/h5-7,10,14,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyWYMOHMZWVPQPON-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate

tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate (PubChem CID 102730593) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate
PubChem CID102730593
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate
SMILESCc1cccc(NC(C#N)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-12-6-5-7-13(10-12)19-14(11-17)8-9-18-15(20)21-16(2,3)4/h5-7,10,14,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyWYMOHMZWVPQPON-UHFFFAOYSA-N
XLogP3.21
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate
CID 102730605
tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
CID 102730592
tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate
CID 102730779
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
CID 59029479
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate
CID 107244753
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
CID 107244673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate (CID 102730593) is tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate is Cc1cccc(NC(C#N)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate?
The InChIKey is WYMOHMZWVPQPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-6-5-7-13(10-12)19-14(11-17)8-9-18-15(20)21-16(2,3)4/h5-7,10,14,19H,8-9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate?
tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate is sourced from PubChem (CID 102730593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).