propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate

C14H18N2O2 — CID 112738645

IUPACpropyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate
SMILESCCCOC(=O)NCc1ccc(C#CCN)cc1
InChIInChI=1S/C14H18N2O2/c1-2-10-18-14(17)16-11-13-7-5-12(6-8-13)4-3-9-15/h5-8H,2,9-11,15H2,1H3,(H,16,17)
InChIKeyVFRONEVCDUVSSE-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.63
Rot. Bonds4

About propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate

propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate (PubChem CID 112738645) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namepropyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate
PubChem CID112738645
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namepropyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate
SMILESCCCOC(=O)NCc1ccc(C#CCN)cc1
InChIInChI=1S/C14H18N2O2/c1-2-10-18-14(17)16-11-13-7-5-12(6-8-13)4-3-9-15/h5-8H,2,9-11,15H2,1H3,(H,16,17)
InChIKeyVFRONEVCDUVSSE-UHFFFAOYSA-N
XLogP1.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 112738600
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide
CID 81122394
butyl N-[(4-hydroxyphenyl)methyl]carbamate
CID 67634230
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide
CID 62717535
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide
CID 62339830
1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea
CID 107654436
N-[1-[4-(3-aminoprop-1-ynyl)phenyl]ethyl]-3-propoxypropanamide
CID 62715999
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propoxyacetamide
CID 107940419
3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate
CID 10209105
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropanamide
CID 62590800
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 63688636
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pentanamide
CID 54967071

Frequently Asked Questions

What is the IUPAC name of propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate?
The IUPAC name of propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate (CID 112738645) is propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate.
What is the SMILES notation for propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate?
The canonical SMILES for propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate is CCCOC(=O)NCc1ccc(C#CCN)cc1.
What is the InChIKey of propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate?
The InChIKey is VFRONEVCDUVSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-10-18-14(17)16-11-13-7-5-12(6-8-13)4-3-9-15/h5-8H,2,9-11,15H2,1H3,(H,16,17).
What are the key properties of propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate?
propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate has a molecular weight of 246.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate is sourced from PubChem (CID 112738645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).