4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline

C16H18ClN3 — CID 63778013

IUPAC4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2cc(N)ccc2Cl)c2ccccc21
InChIInChI=1S/C16H18ClN3/c1-19-8-9-20(16-5-3-2-4-15(16)19)11-12-10-13(18)6-7-14(12)17/h2-7,10H,8-9,11,18H2,1H3
InChIKeyMZEVSUAJNKZYDG-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.38
Rot. Bonds2

About 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline

4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline (PubChem CID 63778013) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline
PubChem CID63778013
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2cc(N)ccc2Cl)c2ccccc21
InChIInChI=1S/C16H18ClN3/c1-19-8-9-20(16-5-3-2-4-15(16)19)11-12-10-13(18)6-7-14(12)17/h2-7,10H,8-9,11,18H2,1H3
InChIKeyMZEVSUAJNKZYDG-UHFFFAOYSA-N
XLogP3.38
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline?
The IUPAC name of 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline (CID 63778013) is 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline?
The canonical SMILES for 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline is CN1CCN(Cc2cc(N)ccc2Cl)c2ccccc21.
What is the InChIKey of 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline?
The InChIKey is MZEVSUAJNKZYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-19-8-9-20(16-5-3-2-4-15(16)19)11-12-10-13(18)6-7-14(12)17/h2-7,10H,8-9,11,18H2,1H3.
What are the key properties of 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline?
4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline has a molecular weight of 287.79 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline is sourced from PubChem (CID 63778013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).