[3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride

C17H25ClN2O2 — CID 11267319

IUPAC[3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride
SMILESC#CCNC(C)Cc1cccc(OC(=O)N(C)CCC)c1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-5-10-18-14(3)12-15-8-7-9-16(13-15)21-17(20)19(4)11-6-2;/h1,7-9,13-14,18H,6,10-12H2,2-4H3;1H
InChIKeyBBWDJCDKCZDPRH-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.10
Rot. Bonds7

About [3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride

[3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride (PubChem CID 11267319) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is [3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride
PubChem CID11267319
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name[3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride
SMILESC#CCNC(C)Cc1cccc(OC(=O)N(C)CCC)c1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-5-10-18-14(3)12-15-8-7-9-16(13-15)21-17(20)19(4)11-6-2;/h1,7-9,13-14,18H,6,10-12H2,2-4H3;1H
InChIKeyBBWDJCDKCZDPRH-UHFFFAOYSA-N
XLogP3.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate
CID 10924975
[3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate
CID 11068527
[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 10860245
[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
CID 11188132
[3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate
CID 16666403
2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid
CID 116819552
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate
CID 72806893
N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918939
N-[1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918913
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
phenyl N-butyl-N-methylcarbamate
CID 564973
phenyl N-methyl-N-prop-2-ynylcarbamate
CID 21388381

Frequently Asked Questions

What is the IUPAC name of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride?
The IUPAC name of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride (CID 11267319) is [3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride.
What is the SMILES notation for [3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride?
The canonical SMILES for [3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride is C#CCNC(C)Cc1cccc(OC(=O)N(C)CCC)c1.Cl.
What is the InChIKey of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride?
The InChIKey is BBWDJCDKCZDPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c1-5-10-18-14(3)12-15-8-7-9-16(13-15)21-17(20)19(4)11-6-2;/h1,7-9,13-14,18H,6,10-12H2,2-4H3;1H.
What are the key properties of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride?
[3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 3.10, 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)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride is sourced from PubChem (CID 11267319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).