tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate

C13H28N2O2 — CID 145027232

IUPACtert-butyl N-[1-(methylamino)heptan-4-yl]carbamate
SMILESCCCC(CCCNC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N2O2/c1-6-8-11(9-7-10-14-5)15-12(16)17-13(2,3)4/h11,14H,6-10H2,1-5H3,(H,15,16)
InChIKeyPSZDBLRJRGQJSH-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.68
Rot. Bonds7

About tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate

tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate (PubChem CID 145027232) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(methylamino)heptan-4-yl]carbamate
PubChem CID145027232
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Nametert-butyl N-[1-(methylamino)heptan-4-yl]carbamate
SMILESCCCC(CCCNC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N2O2/c1-6-8-11(9-7-10-14-5)15-12(16)17-13(2,3)4/h11,14H,6-10H2,1-5H3,(H,15,16)
InChIKeyPSZDBLRJRGQJSH-UHFFFAOYSA-N
XLogP2.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[(2S)-1-methoxy-6-(methylamino)hexan-2-yl]carbamate
CID 152912465
tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 23566999
methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 88987018
tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate
CID 175838428
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 144940972
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate (CID 145027232) is tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate is CCCC(CCCNC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate?
The InChIKey is PSZDBLRJRGQJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-6-8-11(9-7-10-14-5)15-12(16)17-13(2,3)4/h11,14H,6-10H2,1-5H3,(H,15,16).
What are the key properties of tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate?
tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate has a molecular weight of 244.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate is sourced from PubChem (CID 145027232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).