N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline

C18H18ClNO — CID 126122492

IUPACN-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline
SMILESC#CCOc1ccc(Cl)cc1CNc1ccccc1CC
InChIInChI=1S/C18H18ClNO/c1-3-11-21-18-10-9-16(19)12-15(18)13-20-17-8-6-5-7-14(17)4-2/h1,5-10,12,20H,4,11,13H2,2H3
InChIKeyUIBIDTCXDJYXCY-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.53
Rot. Bonds6

About N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline

N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline (PubChem CID 126122492) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline
PubChem CID126122492
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC NameN-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline
SMILESC#CCOc1ccc(Cl)cc1CNc1ccccc1CC
InChIInChI=1S/C18H18ClNO/c1-3-11-21-18-10-9-16(19)12-15(18)13-20-17-8-6-5-7-14(17)4-2/h1,5-10,12,20H,4,11,13H2,2H3
InChIKeyUIBIDTCXDJYXCY-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-ethylaniline
CID 43425516
2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28968124
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(methoxymethyl)aniline
CID 61038504
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-ethylaniline
CID 126121511
2,4-dichloro-6-[(2-ethylanilino)methyl]phenol
CID 28525259
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955
N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-1-(furan-2-yl)methanamine
CID 94074408
2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 28615865
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126124035
N-[(3,5-dichlorophenyl)methyl]-2-ethylaniline
CID 54920225
2-ethyl-N-[(2-ethylphenyl)methyl]aniline
CID 55197677

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline?
The IUPAC name of N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline (CID 126122492) is N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline.
What is the SMILES notation for N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline?
The canonical SMILES for N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline is C#CCOc1ccc(Cl)cc1CNc1ccccc1CC.
What is the InChIKey of N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline?
The InChIKey is UIBIDTCXDJYXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-3-11-21-18-10-9-16(19)12-15(18)13-20-17-8-6-5-7-14(17)4-2/h1,5-10,12,20H,4,11,13H2,2H3.
What are the key properties of N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline?
N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline has a molecular weight of 299.80 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline is sourced from PubChem (CID 126122492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).