tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate

C13H27ClN2O2 — CID 19044908

IUPACtert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate
SMILESCN(C)C(CCl)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27ClN2O2/c1-13(2,3)18-12(17)15-9-7-6-8-11(10-14)16(4)5/h11H,6-10H2,1-5H3,(H,15,17)
InChIKeyRCVLBYPWLKEAAJ-UHFFFAOYSA-N
MW278.82 g/mol
LogP2.85
Rot. Bonds7

About tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate

tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate (PubChem CID 19044908) has the molecular formula C13H27ClN2O2 and a molecular weight of 278.82 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate
PubChem CID19044908
Molecular FormulaC13H27ClN2O2
Molecular Weight278.82 g/mol
Exact Mass278.18
IUPAC Nametert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate
SMILESCN(C)C(CCl)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27ClN2O2/c1-13(2,3)18-12(17)15-9-7-6-8-11(10-14)16(4)5/h11H,6-10H2,1-5H3,(H,15,17)
InChIKeyRCVLBYPWLKEAAJ-UHFFFAOYSA-N
XLogP2.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate (CID 19044908) is tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate is CN(C)C(CCl)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate?
The InChIKey is RCVLBYPWLKEAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN2O2/c1-13(2,3)18-12(17)15-9-7-6-8-11(10-14)16(4)5/h11H,6-10H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate?
tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate has a molecular weight of 278.82 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate is sourced from PubChem (CID 19044908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).