tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate

C19H32N2O2 — CID 107244673

IUPACtert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
SMILESCCCC(CCC)Nc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H32N2O2/c1-6-9-16(10-7-2)21-17-12-8-11-15(13-17)14-20-18(22)23-19(3,4)5/h8,11-13,16,21H,6-7,9-10,14H2,1-5H3,(H,20,22)
InChIKeyIBEHPXUHMFJVBV-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.09
Rot. Bonds8

About tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate

tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate (PubChem CID 107244673) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
PubChem CID107244673
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Nametert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
SMILESCCCC(CCC)Nc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H32N2O2/c1-6-9-16(10-7-2)21-17-12-8-11-15(13-17)14-20-18(22)23-19(3,4)5/h8,11-13,16,21H,6-7,9-10,14H2,1-5H3,(H,20,22)
InChIKeyIBEHPXUHMFJVBV-UHFFFAOYSA-N
XLogP5.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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tert-butyl N-[[3-[(3-methoxy-3-methylbutyl)amino]phenyl]methyl]carbamate
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tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
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tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
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tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
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tert-butyl N-[[3-[1-(oxolan-3-yl)ethylamino]phenyl]methyl]carbamate
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tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate (CID 107244673) is tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate is CCCC(CCC)Nc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate?
The InChIKey is IBEHPXUHMFJVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-6-9-16(10-7-2)21-17-12-8-11-15(13-17)14-20-18(22)23-19(3,4)5/h8,11-13,16,21H,6-7,9-10,14H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate?
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate has a molecular weight of 320.48 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 107244673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).