tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate

C19H25N3O2 — CID 113354942

IUPACtert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate
SMILESCC(Nc1cccc(CNC(=O)OC(C)(C)C)c1)c1cccnc1
InChIInChI=1S/C19H25N3O2/c1-14(16-8-6-10-20-13-16)22-17-9-5-7-15(11-17)12-21-18(23)24-19(2,3)4/h5-11,13-14,22H,12H2,1-4H3,(H,21,23)
InChIKeyXKEKSUVUAVOCQP-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate

tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate (PubChem CID 113354942) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate
PubChem CID113354942
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nametert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate
SMILESCC(Nc1cccc(CNC(=O)OC(C)(C)C)c1)c1cccnc1
InChIInChI=1S/C19H25N3O2/c1-14(16-8-6-10-20-13-16)22-17-9-5-7-15(11-17)12-21-18(23)24-19(2,3)4/h5-11,13-14,22H,12H2,1-4H3,(H,21,23)
InChIKeyXKEKSUVUAVOCQP-UHFFFAOYSA-N
XLogP4.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]carbamate
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tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate
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3-(1-pyridin-3-ylethylamino)benzamide
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tert-butyl N-[[3-[(3-propan-2-ylcyclobutyl)amino]phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate (CID 113354942) is tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate is CC(Nc1cccc(CNC(=O)OC(C)(C)C)c1)c1cccnc1.
What is the InChIKey of tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate?
The InChIKey is XKEKSUVUAVOCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-14(16-8-6-10-20-13-16)22-17-9-5-7-15(11-17)12-21-18(23)24-19(2,3)4/h5-11,13-14,22H,12H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate?
tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate has a molecular weight of 327.43 g/mol, XLogP of 4.28, 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-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 113354942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).