N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline

C18H18ClNO2 — CID 126121825

IUPACN-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
SMILESC#CCOc1c(Cl)cc(CNc2ccccc2C)cc1OC
InChIInChI=1S/C18H18ClNO2/c1-4-9-22-18-15(19)10-14(11-17(18)21-3)12-20-16-8-6-5-7-13(16)2/h1,5-8,10-11,20H,9,12H2,2-3H3
InChIKeyRXBFPVLRQPSWNF-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.28
Rot. Bonds6

About N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline

N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline (PubChem CID 126121825) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
PubChem CID126121825
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC NameN-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
SMILESC#CCOc1c(Cl)cc(CNc2ccccc2C)cc1OC
InChIInChI=1S/C18H18ClNO2/c1-4-9-22-18-15(19)10-14(11-17(18)21-3)12-20-16-8-6-5-7-13(16)2/h1,5-8,10-11,20H,9,12H2,2-3H3
InChIKeyRXBFPVLRQPSWNF-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.28
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

5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126116588
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
CID 126121219
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylaniline
CID 126120424
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126122897
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43226477

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline (CID 126121825) is N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline is C#CCOc1c(Cl)cc(CNc2ccccc2C)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The InChIKey is RXBFPVLRQPSWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-4-9-22-18-15(19)10-14(11-17(18)21-3)12-20-16-8-6-5-7-13(16)2/h1,5-8,10-11,20H,9,12H2,2-3H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline has a molecular weight of 315.80 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 126121825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).