1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine

C19H26ClNO2 — CID 142875509

IUPAC1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine
SMILESCOOCCN.Cc1ccc(CCc2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C16H17Cl.C3H9NO2/c1-12-3-5-14(6-4-12)7-8-15-9-13(2)10-16(17)11-15;1-5-6-3-2-4/h3-6,9-11H,7-8H2,1-2H3;2-4H2,1H3
InChIKeyFYKIXDPOPYTMHR-UHFFFAOYSA-N
MW335.88 g/mol
LogP4.27
Rot. Bonds6

About 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine

1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine (PubChem CID 142875509) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine.

Molecular Properties

Compound Name1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine
PubChem CID142875509
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Name1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine
SMILESCOOCCN.Cc1ccc(CCc2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C16H17Cl.C3H9NO2/c1-12-3-5-14(6-4-12)7-8-15-9-13(2)10-16(17)11-15;1-5-6-3-2-4/h3-6,9-11H,7-8H2,1-2H3;2-4H2,1H3
InChIKeyFYKIXDPOPYTMHR-UHFFFAOYSA-N
XLogP4.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-5-methylphenyl)propan-1-amine
CID 83696794
O-[2-(3-chloro-5-methylphenyl)ethyl]hydroxylamine
CID 117280299
O-[(3-chloro-5-methylphenyl)methyl]hydroxylamine
CID 117276898
methanamine;2-(4-methylphenyl)ethanamine
CID 144589082
(3-chloro-5-methylphenyl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 81323781
(2S)-4-(3-chloro-5-methylphenyl)butan-2-amine
CID 130649433
2-(3,5-dichlorophenyl)ethanamine
CID 15670830
2-fluoro-5-[2-(4-methylphenyl)ethyl]aniline
CID 58021964
1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
CID 81324802
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
formaldehyde;2-(4-methylphenyl)ethanamine
CID 142897602
1-chloro-3-(difluoromethyl)-5-[2-(4-methoxyphenyl)ethyl]benzene
CID 138646772

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine?
The IUPAC name of 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine (CID 142875509) is 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine.
What is the SMILES notation for 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine?
The canonical SMILES for 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine is COOCCN.Cc1ccc(CCc2cc(C)cc(Cl)c2)cc1.
What is the InChIKey of 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine?
The InChIKey is FYKIXDPOPYTMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl.C3H9NO2/c1-12-3-5-14(6-4-12)7-8-15-9-13(2)10-16(17)11-15;1-5-6-3-2-4/h3-6,9-11H,7-8H2,1-2H3;2-4H2,1H3.
What are the key properties of 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine?
1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine has a molecular weight of 335.88 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-[2-(4-methylphenyl)ethyl]benzene;2-methylperoxyethanamine is sourced from PubChem (CID 142875509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).