N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine

C14H22ClNO — CID 62599104

IUPACN-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine
SMILESCc1ccc(Cl)c(OCCNCCC(C)C)c1
InChIInChI=1S/C14H22ClNO/c1-11(2)6-7-16-8-9-17-14-10-12(3)4-5-13(14)15/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyGWOFPSSXWFCSND-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.66
Rot. Bonds7

About N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine

N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine (PubChem CID 62599104) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine
PubChem CID62599104
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine
SMILESCc1ccc(Cl)c(OCCNCCC(C)C)c1
InChIInChI=1S/C14H22ClNO/c1-11(2)6-7-16-8-9-17-14-10-12(3)4-5-13(14)15/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyGWOFPSSXWFCSND-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.66
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-(2-chloro-4-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62672412
3-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 63506069
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
CID 55211278
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
CID 27274455
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 55093300
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
N'-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2276700
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
CID 44782341
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
2-[2-(2-chloro-4-methylphenoxy)ethylamino]ethanol
CID 2262928
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
2-(2-chloro-5-methylphenoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 39381817

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine (CID 62599104) is N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine is Cc1ccc(Cl)c(OCCNCCC(C)C)c1.
What is the InChIKey of N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine?
The InChIKey is GWOFPSSXWFCSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-11(2)6-7-16-8-9-17-14-10-12(3)4-5-13(14)15/h4-5,10-11,16H,6-9H2,1-3H3.
What are the key properties of N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine?
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 62599104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).