N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine

C17H16ClNO — CID 62571020

IUPACN-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCOc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClNO/c1-2-10-19-11-12-20-17-9-8-15(13-16(17)18)14-6-4-3-5-7-14/h1,3-9,13,19H,10-12H2
InChIKeyGVRAPOIBHIPCMC-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.61
Rot. Bonds6

About N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine

N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine (PubChem CID 62571020) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine
PubChem CID62571020
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC NameN-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCOc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClNO/c1-2-10-19-11-12-20-17-9-8-15(13-16(17)18)14-6-4-3-5-7-14/h1,3-9,13,19H,10-12H2
InChIKeyGVRAPOIBHIPCMC-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[2-(2,4-dichlorophenoxy)ethyl]prop-2-yn-1-amine
CID 60695100
N-[2-(2-chloro-4-phenylphenoxy)ethyl]butan-1-amine
CID 63506720
N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-en-1-amine
CID 62571019
2-chloro-1-(6-chlorohexoxy)-4-phenylbenzene
CID 63499479
N-[2-(2-methylphenoxy)ethyl]prop-2-yn-1-amine
CID 60695074
N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine
CID 62597194
5-(2-chloro-4-phenylphenoxy)pentan-2-one
CID 62029499
1-(3-azidopropoxy)-2-chloro-4-phenylbenzene
CID 63464160
3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile
CID 43367426
2-(2-chloro-4-phenylphenoxy)-N-methylacetamide
CID 17466417
N-(2-chloro-4-phenylphenoxy)-2-methylpropan-2-amine
CID 90125094
N'-[2-(2-chlorophenoxy)ethyl]ethane-1,2-diamine
CID 69274969

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine (CID 62571020) is N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine is C#CCNCCOc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine?
The InChIKey is GVRAPOIBHIPCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-2-10-19-11-12-20-17-9-8-15(13-16(17)18)14-6-4-3-5-7-14/h1,3-9,13,19H,10-12H2.
What are the key properties of N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine?
N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine has a molecular weight of 285.77 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 62571020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).