tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate

C17H36N2O2 — CID 107441983

IUPACtert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
SMILESCC(C)CCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H36N2O2/c1-13(2)9-8-10-18-11-15(14(3)4)12-19-16(20)21-17(5,6)7/h13-15,18H,8-12H2,1-7H3,(H,19,20)
InChIKeyREHBHHZJJASDPS-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.81
Rot. Bonds9

About tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate (PubChem CID 107441983) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
PubChem CID107441983
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Nametert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
SMILESCC(C)CCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H36N2O2/c1-13(2)9-8-10-18-11-15(14(3)4)12-19-16(20)21-17(5,6)7/h13-15,18H,8-12H2,1-7H3,(H,19,20)
InChIKeyREHBHHZJJASDPS-UHFFFAOYSA-N
XLogP3.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl N-[3-methyl-2-[[3-(2-methylpropoxy)propylamino]methyl]butyl]carbamate
CID 107441225
tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate
CID 107441056
tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate
CID 107442111
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442125
tert-butyl N-[2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-3-methylbutyl]carbamate
CID 107442562
tert-butyl N-[3-(2-methylpropylamino)propyl]carbamate
CID 59722489
tert-butyl N-[2-[[2-(2-hydroxyethyl)pentylamino]methyl]-3-methylbutyl]carbamate
CID 106114206
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate (CID 107441983) is tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate is CC(C)CCCNCC(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate?
The InChIKey is REHBHHZJJASDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2/c1-13(2)9-8-10-18-11-15(14(3)4)12-19-16(20)21-17(5,6)7/h13-15,18H,8-12H2,1-7H3,(H,19,20).
What are the key properties of tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate has a molecular weight of 300.49 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate is sourced from PubChem (CID 107441983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).