tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine

C32H71N5O5 — CID 159211964

IUPACtert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine
SMILESCCCCN(CC)CC.CCN(CC)CCN(C)C(=O)OC(C)(C)C.CCNCC.CN(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O2.C8H15NO3.C8H19N.C4H11N/c1-7-14(8-2)10-9-13(6)11(15)16-12(3,4)5;1-8(2,3)12-7(11)9(4)5-6-10;1-4-7-8-9(5-2)6-3;1-3-5-4-2/h7-10H2,1-6H3;6H,5H2,1-4H3;4-8H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyKQPGYURMLMZFBI-UHFFFAOYSA-N
MW605.95 g/mol
LogP5.99
Rot. Bonds14

About tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine

tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine (PubChem CID 159211964) has the molecular formula C32H71N5O5 and a molecular weight of 605.95 g/mol. Its IUPAC name is tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine.

Molecular Properties

Compound Nametert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine
PubChem CID159211964
Molecular FormulaC32H71N5O5
Molecular Weight605.95 g/mol
Exact Mass605.55
IUPAC Nametert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine
SMILESCCCCN(CC)CC.CCN(CC)CCN(C)C(=O)OC(C)(C)C.CCNCC.CN(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O2.C8H15NO3.C8H19N.C4H11N/c1-7-14(8-2)10-9-13(6)11(15)16-12(3,4)5;1-8(2,3)12-7(11)9(4)5-6-10;1-4-7-8-9(5-2)6-3;1-3-5-4-2/h7-10H2,1-6H3;6H,5H2,1-4H3;4-8H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyKQPGYURMLMZFBI-UHFFFAOYSA-N
XLogP5.99
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.95
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid
CID 158351445
tert-butyl N-[2-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 15734760
tert-butyl N-[2-[2-[bis[1-(butylcarbamoyloxy)ethyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 20073950
tert-butyl N-[2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 59366700
Tritert-butyl 10-[2-(2-aminoethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 68334903
tert-butyl N-[2-[bis[2-[bis(2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 88905467
tert-butyl N-[2-[[2-[2-methoxyethyl-[2-[2-[[2-(2-methylpropylamino)-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethyl]-N-methylcarbamate
CID 91559950
Tert-butyl 2-[4-formyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 117758976
tert-butyl N-[2-[2-oxoethyl(propanoyl)amino]ethyl]carbamate
CID 129212019
tert-butyl N-[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-7,10-bis[2-(dipropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 135274729
tert-butyl N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-N-[2-[2-[2-[2-[[2-(dimethylamino)acetyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 138457532
acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate
CID 143730819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine?
The IUPAC name of tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine (CID 159211964) is tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine.
What is the SMILES notation for tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine?
The canonical SMILES for tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine is CCCCN(CC)CC.CCN(CC)CCN(C)C(=O)OC(C)(C)C.CCNCC.CN(CC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine?
The InChIKey is KQPGYURMLMZFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2.C8H15NO3.C8H19N.C4H11N/c1-7-14(8-2)10-9-13(6)11(15)16-12(3,4)5;1-8(2,3)12-7(11)9(4)5-6-10;1-4-7-8-9(5-2)6-3;1-3-5-4-2/h7-10H2,1-6H3;6H,5H2,1-4H3;4-8H2,1-3H3;5H,3-4H2,1-2H3.
What are the key properties of tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine?
tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine has a molecular weight of 605.95 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine is sourced from PubChem (CID 159211964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).