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

C16H26N2O2 — CID 21018889

IUPACtert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)NCc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-12(2)17-10-13-7-6-8-14(9-13)11-18-15(19)20-16(3,4)5/h6-9,12,17H,10-11H2,1-5H3,(H,18,19)
InChIKeyTYNCARQUSZUGBQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.21
Rot. Bonds5

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

tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate (PubChem CID 21018889) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
PubChem CID21018889
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)NCc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-12(2)17-10-13-7-6-8-14(9-13)11-18-15(19)20-16(3,4)5/h6-9,12,17H,10-11H2,1-5H3,(H,18,19)
InChIKeyTYNCARQUSZUGBQ-UHFFFAOYSA-N
XLogP3.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 66616766
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tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
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tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
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tert-butyl N-[[3-(2,3-dimethylbutan-2-yloxyamino)phenyl]methyl]carbamate
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tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate
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tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate (CID 21018889) is tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate is CC(C)NCc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate?
The InChIKey is TYNCARQUSZUGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)17-10-13-7-6-8-14(9-13)11-18-15(19)20-16(3,4)5/h6-9,12,17H,10-11H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate has a molecular weight of 278.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 21018889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).