N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine

C17H20ClNO — CID 106816722

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C17H20ClNO/c1-13-4-3-5-16(10-13)20-9-8-19-12-15-7-6-14(2)17(18)11-15/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyNETXRDVEHNLZTP-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.13
Rot. Bonds6

About N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine

N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 106816722) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID106816722
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C17H20ClNO/c1-13-4-3-5-16(10-13)20-9-8-19-12-15-7-6-14(2)17(18)11-15/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyNETXRDVEHNLZTP-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
3-(3-chloro-4-methylphenyl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 46679754
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
N-(1H-indol-5-ylmethyl)-2-(3-methylphenoxy)ethanamine
CID 102910510
N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102615600
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
CID 79831957
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 66160166
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 104878449
5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095969
2-[(3-chloro-4-methylphenyl)methylamino]ethyl carbamate
CID 106817060

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine (CID 106816722) is N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is NETXRDVEHNLZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13-4-3-5-16(10-13)20-9-8-19-12-15-7-6-14(2)17(18)11-15/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine?
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine has a molecular weight of 289.81 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 106816722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).