tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate

C18H31N3O2 — CID 102729926

IUPACtert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate
SMILESCCc1ccc(N(C)C(CN)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-6-14-7-9-15(10-8-14)21(5)16(13-19)11-12-20-17(22)23-18(2,3)4/h7-10,16H,6,11-13,19H2,1-5H3,(H,20,22)
InChIKeyAYZCKOHDJQIWKY-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.93
Rot. Bonds7

About tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate

tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate (PubChem CID 102729926) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate
PubChem CID102729926
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate
SMILESCCc1ccc(N(C)C(CN)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-6-14-7-9-15(10-8-14)21(5)16(13-19)11-12-20-17(22)23-18(2,3)4/h7-10,16H,6,11-13,19H2,1-5H3,(H,20,22)
InChIKeyAYZCKOHDJQIWKY-UHFFFAOYSA-N
XLogP2.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate
CID 102729914
tert-butyl N-[4-amino-3-[ethyl(pyridin-4-ylmethyl)amino]butyl]carbamate
CID 102729788
tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate
CID 102729680
tert-butyl N-[4-amino-3-[bis(2-methylpropyl)amino]butyl]carbamate
CID 102729674
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butyl]carbamate
CID 130935352
tert-butyl N-[4-amino-3-[ethyl(2-methoxyethyl)amino]butyl]carbamate
CID 102729785
tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate
CID 102729699
tert-butyl N-[3-amino-2-[(4-fluorophenyl)methyl-methylamino]propyl]carbamate
CID 102729687
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[4-amino-3-[butan-2-yl(butyl)amino]butyl]carbamate
CID 102729851
tert-butyl N-[4-amino-3-[butan-2-yl(2-methoxyethyl)amino]butyl]carbamate
CID 102729842

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate (CID 102729926) is tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate is CCc1ccc(N(C)C(CN)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate?
The InChIKey is AYZCKOHDJQIWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-14-7-9-15(10-8-14)21(5)16(13-19)11-12-20-17(22)23-18(2,3)4/h7-10,16H,6,11-13,19H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate?
tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate is sourced from PubChem (CID 102729926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).