tert-butyl-[3-(methylamino)propyl]carbamic acid

C9H20N2O2 — CID 118379406

IUPACtert-butyl-[3-(methylamino)propyl]carbamic acid
SMILESCNCCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H20N2O2/c1-9(2,3)11(8(12)13)7-5-6-10-4/h10H,5-7H2,1-4H3,(H,12,13)
InChIKeyUXLYEIMCQLPJNY-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.37
Rot. Bonds4

About tert-butyl-[3-(methylamino)propyl]carbamic acid

tert-butyl-[3-(methylamino)propyl]carbamic acid (PubChem CID 118379406) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is tert-butyl-[3-(methylamino)propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-(methylamino)propyl]carbamic acid
PubChem CID118379406
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Nametert-butyl-[3-(methylamino)propyl]carbamic acid
SMILESCNCCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H20N2O2/c1-9(2,3)11(8(12)13)7-5-6-10-4/h10H,5-7H2,1-4H3,(H,12,13)
InChIKeyUXLYEIMCQLPJNY-UHFFFAOYSA-N
XLogP1.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-(methylamino)ethyl]carbamic acid;hydrochloride
CID 71651161
methyl-[3-(methylamino)propyl]carbamic acid
CID 18404327
tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid
CID 87319200
tert-butyl(3-trimethoxysilylpropyl)carbamic acid
CID 23175203
tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid
CID 89421702
[(3S)-3-aminobutyl]-tert-butylcarbamic acid
CID 97170377
3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid
CID 118379604
2-aminooxyethyl(tert-butyl)carbamic acid
CID 86619024
tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 57434488
tert-butyl(3-triethoxysilylpropyl)carbamic acid;silane
CID 174147309
N-tert-butyl-N-(3-hydroxypropyl)acetamide
CID 138079475
N-methyl-N-[3-(methylamino)propyl]acetamide
CID 23084468

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(methylamino)propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-(methylamino)propyl]carbamic acid (CID 118379406) is tert-butyl-[3-(methylamino)propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-(methylamino)propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-(methylamino)propyl]carbamic acid is CNCCCN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[3-(methylamino)propyl]carbamic acid?
The InChIKey is UXLYEIMCQLPJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-9(2,3)11(8(12)13)7-5-6-10-4/h10H,5-7H2,1-4H3,(H,12,13).
What are the key properties of tert-butyl-[3-(methylamino)propyl]carbamic acid?
tert-butyl-[3-(methylamino)propyl]carbamic acid has a molecular weight of 188.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(methylamino)propyl]carbamic acid is sourced from PubChem (CID 118379406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).