tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate

C11H22ClN3O3 — CID 154950713

IUPACtert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate
SMILESCNCN(CCNC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C11H22ClN3O3/c1-11(2,3)18-10(17)14-5-6-15(8-13-4)9(16)7-12/h13H,5-8H2,1-4H3,(H,14,17)
InChIKeyKOCAZMNUJBPCCN-UHFFFAOYSA-N
MW279.77 g/mol
LogP0.76
Rot. Bonds6

About tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate

tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate (PubChem CID 154950713) has the molecular formula C11H22ClN3O3 and a molecular weight of 279.77 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate
PubChem CID154950713
Molecular FormulaC11H22ClN3O3
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Nametert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate
SMILESCNCN(CCNC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C11H22ClN3O3/c1-11(2,3)18-10(17)14-5-6-15(8-13-4)9(16)7-12/h13H,5-8H2,1-4H3,(H,14,17)
InChIKeyKOCAZMNUJBPCCN-UHFFFAOYSA-N
XLogP0.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 10245600
tert-butyl N-[2-(methylamino)ethyl]carbamate;molecular hydrogen
CID 144504271
tert-butyl N-[2-[methoxy(methyl)amino]ethyl]carbamate
CID 123324286
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethyl)amino]ethyl]carbamate
CID 86650775
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
CID 118895154
tert-butyl N-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]ethyl]carbamate
CID 166846114
tert-butyl N-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethyl]carbamate
CID 177120478
tert-butyl N-(4-chloro-3-oxobutyl)carbamate
CID 104700691
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate
CID 135138778
(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 59366705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate (CID 154950713) is tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate is CNCN(CCNC(=O)OC(C)(C)C)C(=O)CCl.
What is the InChIKey of tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate?
The InChIKey is KOCAZMNUJBPCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClN3O3/c1-11(2,3)18-10(17)14-5-6-15(8-13-4)9(16)7-12/h13H,5-8H2,1-4H3,(H,14,17).
What are the key properties of tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate has a molecular weight of 279.77 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate is sourced from PubChem (CID 154950713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).