tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate

C18H28N2O2 — CID 170490850

IUPACtert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
SMILESCCNCc1cccc(C=CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O2/c1-5-19-14-16-11-8-10-15(13-16)9-6-7-12-20-17(21)22-18(2,3)4/h6,8-11,13,19H,5,7,12,14H2,1-4H3,(H,20,21)
InChIKeyNLQYPBMJGQQASB-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate

tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170490850) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
PubChem CID170490850
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
SMILESCCNCc1cccc(C=CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O2/c1-5-19-14-16-11-8-10-15(13-16)9-6-7-12-20-17(21)22-18(2,3)4/h6,8-11,13,19H,5,7,12,14H2,1-4H3,(H,20,21)
InChIKeyNLQYPBMJGQQASB-UHFFFAOYSA-N
XLogP3.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
tert-butyl N-[[3-(3-hydroxyprop-1-enyl)phenyl]methyl]carbamate
CID 169454210
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
CID 170491415
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol
CID 170478713
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate
CID 170796522
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 123282523
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate (CID 170490850) is tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate is CCNCc1cccc(C=CCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is NLQYPBMJGQQASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-19-14-16-11-8-10-15(13-16)9-6-7-12-20-17(21)22-18(2,3)4/h6,8-11,13,19H,5,7,12,14H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 304.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170490850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).