N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine

C16H26ClNO — CID 63506416

IUPACN-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCOc1ccc(Cl)cc1C
InChIInChI=1S/C16H26ClNO/c1-4-5-6-7-14(3)18-10-11-19-16-9-8-15(17)12-13(16)2/h8-9,12,14,18H,4-7,10-11H2,1-3H3
InChIKeyAOJMUUFFGBIIRQ-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.59
Rot. Bonds9

About N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine

N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine (PubChem CID 63506416) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine
PubChem CID63506416
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC NameN-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCOc1ccc(Cl)cc1C
InChIInChI=1S/C16H26ClNO/c1-4-5-6-7-14(3)18-10-11-19-16-9-8-15(17)12-13(16)2/h8-9,12,14,18H,4-7,10-11H2,1-3H3
InChIKeyAOJMUUFFGBIIRQ-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.59
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-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine
CID 29015804
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine
CID 116690499
4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
CID 54799222
N-[2-(4-methylphenoxy)ethyl]heptan-2-amine
CID 60688116
N-[2-(2,4-dichlorophenyl)ethyl]heptan-2-amine
CID 43099770
N-(2-phenoxyethyl)octan-2-amine
CID 60689825
1-(5-chloro-2-hexoxyphenyl)-N-ethylethanamine
CID 55194219
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
N-[2-(4-bromophenoxy)ethyl]heptan-2-amine
CID 60687991
(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2182170

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine?
The IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine (CID 63506416) is N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine?
The canonical SMILES for N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine is CCCCCC(C)NCCOc1ccc(Cl)cc1C.
What is the InChIKey of N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine?
The InChIKey is AOJMUUFFGBIIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-4-5-6-7-14(3)18-10-11-19-16-9-8-15(17)12-13(16)2/h8-9,12,14,18H,4-7,10-11H2,1-3H3.
What are the key properties of N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine?
N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine has a molecular weight of 283.84 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine is sourced from PubChem (CID 63506416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).