tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate

C18H39N3O2 — CID 107441056

IUPACtert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate
SMILESCCN(CC)CCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H39N3O2/c1-8-21(9-2)12-10-11-19-13-16(15(3)4)14-20-17(22)23-18(5,6)7/h15-16,19H,8-14H2,1-7H3,(H,20,22)
InChIKeySMOOVFKJOBUQAV-UHFFFAOYSA-N
MW329.53 g/mol
LogP3.10
Rot. Bonds11

About tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate

tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate (PubChem CID 107441056) has the molecular formula C18H39N3O2 and a molecular weight of 329.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate
PubChem CID107441056
Molecular FormulaC18H39N3O2
Molecular Weight329.53 g/mol
Exact Mass329.30
IUPAC Nametert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate
SMILESCCN(CC)CCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H39N3O2/c1-8-21(9-2)12-10-11-19-13-16(15(3)4)14-20-17(22)23-18(5,6)7/h15-16,19H,8-14H2,1-7H3,(H,20,22)
InChIKeySMOOVFKJOBUQAV-UHFFFAOYSA-N
XLogP3.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
CID 107441983
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl N-[3-methyl-2-[[3-(2-methylpropoxy)propylamino]methyl]butyl]carbamate
CID 107441225
tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate
CID 107442111
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442125
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-[2-[[2-(2-hydroxyethyl)pentylamino]methyl]-3-methylbutyl]carbamate
CID 106114206
tert-butyl N-[2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-3-methylbutyl]carbamate
CID 107442562
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
tert-butyl N-[2-[ethyl(4-hydroxybutyl)amino]ethyl]carbamate
CID 177165259
tert-butyl N-[2-[[1-(dimethylamino)propan-2-ylamino]methyl]-3-methylbutyl]carbamate
CID 107442613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate (CID 107441056) is tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate is CCN(CC)CCCNCC(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate?
The InChIKey is SMOOVFKJOBUQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3O2/c1-8-21(9-2)12-10-11-19-13-16(15(3)4)14-20-17(22)23-18(5,6)7/h15-16,19H,8-14H2,1-7H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate?
tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate has a molecular weight of 329.53 g/mol, XLogP of 3.10, 11 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-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 107441056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).