tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate

C16H21N3O2 — CID 107238080

IUPACtert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-14-8-13(14)18-10-12-6-4-5-11(7-12)9-17/h4-7,13-14,18H,8,10H2,1-3H3,(H,19,20)
InChIKeyMIBPEDXCYYEJNS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.31
Rot. Bonds4

About tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate

tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate (PubChem CID 107238080) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
PubChem CID107238080
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nametert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-14-8-13(14)18-10-12-6-4-5-11(7-12)9-17/h4-7,13-14,18H,8,10H2,1-3H3,(H,19,20)
InChIKeyMIBPEDXCYYEJNS-UHFFFAOYSA-N
XLogP2.31
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopropyl]carbamate
CID 107237946
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
CID 107238255
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107238102
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
CID 107237802
tert-butyl N-[2-[(2-bromophenyl)methylamino]cyclopropyl]carbamate
CID 107237536
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
tert-butyl N-[2-[(2,5-dimethylphenyl)methylamino]cyclopropyl]carbamate
CID 107237951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate (CID 107238080) is tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1CC1NCc1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate?
The InChIKey is MIBPEDXCYYEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-14-8-13(14)18-10-12-6-4-5-11(7-12)9-17/h4-7,13-14,18H,8,10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate?
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate is sourced from PubChem (CID 107238080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).