tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate

C17H29N3O2 — CID 103388229

IUPACtert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C17H29N3O2/c1-13(11-18-16(21)22-17(2,3)4)19-15-9-7-8-14(10-15)12-20(5)6/h7-10,13,19H,11-12H2,1-6H3,(H,18,21)
InChIKeyDZCGDPYIDGTMOW-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.07
Rot. Bonds6

About tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate

tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate (PubChem CID 103388229) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate
PubChem CID103388229
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C17H29N3O2/c1-13(11-18-16(21)22-17(2,3)4)19-15-9-7-8-14(10-15)12-20(5)6/h7-10,13,19H,11-12H2,1-6H3,(H,18,21)
InChIKeyDZCGDPYIDGTMOW-UHFFFAOYSA-N
XLogP3.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate
CID 103388732
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
tert-butyl N-[2-[3-(methylcarbamoyl)anilino]propyl]carbamate
CID 103387419
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]carbamate
CID 103936425
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936292
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
2-[3-[(dimethylamino)methyl]anilino]propanoic acid
CID 66173910
3-[(dimethylamino)methyl]-N-(1-ethylsulfonylpropan-2-yl)aniline
CID 115918712
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
CID 107244673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate (CID 103388229) is tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1cccc(CN(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate?
The InChIKey is DZCGDPYIDGTMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13(11-18-16(21)22-17(2,3)4)19-15-9-7-8-14(10-15)12-20(5)6/h7-10,13,19H,11-12H2,1-6H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate?
tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate has a molecular weight of 307.44 g/mol, XLogP of 3.07, 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-[3-[(dimethylamino)methyl]anilino]propyl]carbamate is sourced from PubChem (CID 103388229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).