tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate

C16H25N3O2 — CID 107248667

IUPACtert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1CNC1CNC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-13-7-5-4-6-12(13)8-18-14-10-17-11-14/h4-7,14,17-18H,8-11H2,1-3H3,(H,19,20)
InChIKeyMONBWIAVQBHPFH-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.77
Rot. Bonds5

About tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate

tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate (PubChem CID 107248667) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate
PubChem CID107248667
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1CNC1CNC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-13-7-5-4-6-12(13)8-18-14-10-17-11-14/h4-7,14,17-18H,8-11H2,1-3H3,(H,19,20)
InChIKeyMONBWIAVQBHPFH-UHFFFAOYSA-N
XLogP1.77
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
tert-butyl N-[2-(azetidin-3-ylamino)ethyl]carbamate
CID 107241432
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 63789237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate (CID 107248667) is tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1CNC1CNC1.
What is the InChIKey of tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate?
The InChIKey is MONBWIAVQBHPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-13-7-5-4-6-12(13)8-18-14-10-17-11-14/h4-7,14,17-18H,8-11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate has a molecular weight of 291.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 107248667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).