[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate

C16H22N2O2 — CID 10924975

IUPAC[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate
SMILESC#CCNCCc1cccc(OC(=O)N(C)CCC)c1
InChIInChI=1S/C16H22N2O2/c1-4-10-17-11-9-14-7-6-8-15(13-14)20-16(19)18(3)12-5-2/h1,6-8,13,17H,5,9-12H2,2-3H3
InChIKeyFKERSMNGUWCIGY-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.29
Rot. Bonds7

About [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate

[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate (PubChem CID 10924975) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate.

Molecular Properties

Compound Name[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate
PubChem CID10924975
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate
SMILESC#CCNCCc1cccc(OC(=O)N(C)CCC)c1
InChIInChI=1S/C16H22N2O2/c1-4-10-17-11-9-14-7-6-8-15(13-14)20-16(19)18(3)12-5-2/h1,6-8,13,17H,5,9-12H2,2-3H3
InChIKeyFKERSMNGUWCIGY-UHFFFAOYSA-N
XLogP2.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride
CID 11267319
3-[2-(prop-2-ynylamino)ethyl]phenol
CID 10921791
2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid
CID 116819552
(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
CID 154207610
N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 103846287
N-[2-[2-(3-butoxyphenyl)ethylamino]ethyl]-N-ethylacetamide;hydrochloride
CID 141361840
(3-propylphenyl) acetate
CID 44589271
[3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 155526761
[3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate
CID 16666403
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
N-(2-phenylethyl)prop-2-yn-1-amine;hydrochloride
CID 17332734
phenyl N-methyl-N-prop-2-ynylcarbamate
CID 21388381

Frequently Asked Questions

What is the IUPAC name of [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate?
The IUPAC name of [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate (CID 10924975) is [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate.
What is the SMILES notation for [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate?
The canonical SMILES for [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate is C#CCNCCc1cccc(OC(=O)N(C)CCC)c1.
What is the InChIKey of [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate?
The InChIKey is FKERSMNGUWCIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-10-17-11-9-14-7-6-8-15(13-14)20-16(19)18(3)12-5-2/h1,6-8,13,17H,5,9-12H2,2-3H3.
What are the key properties of [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate?
[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate has a molecular weight of 274.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate is sourced from PubChem (CID 10924975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).