N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine

C16H25BrClNO — CID 63515570

IUPACN-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine
SMILESCc1cc(Br)cc(Cl)c1OCCNC(C)CCC(C)C
InChIInChI=1S/C16H25BrClNO/c1-11(2)5-6-13(4)19-7-8-20-16-12(3)9-14(17)10-15(16)18/h9-11,13,19H,5-8H2,1-4H3
InChIKeyAJNGNXWOTDKFHL-UHFFFAOYSA-N
MW362.74 g/mol
LogP5.20
Rot. Bonds8

About N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine

N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine (PubChem CID 63515570) has the molecular formula C16H25BrClNO and a molecular weight of 362.74 g/mol. Its IUPAC name is N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine
PubChem CID63515570
Molecular FormulaC16H25BrClNO
Molecular Weight362.74 g/mol
Exact Mass361.08
IUPAC NameN-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine
SMILESCc1cc(Br)cc(Cl)c1OCCNC(C)CCC(C)C
InChIInChI=1S/C16H25BrClNO/c1-11(2)5-6-13(4)19-7-8-20-16-12(3)9-14(17)10-15(16)18/h9-11,13,19H,5-8H2,1-4H3
InChIKeyAJNGNXWOTDKFHL-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.74
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-chloro-6-methylphenoxy)-N-(dicyclopropylmethyl)ethanamine
CID 63515400
N-[2-(2,6-dibromophenoxy)ethyl]-5-methylhexan-2-amine
CID 63505607
2-(4-bromo-2-chloro-6-methylphenoxy)ethanamine
CID 62599292
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-propan-2-yloxypropyl)acetamide
CID 9480027
5-methyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]hexan-2-amine
CID 63515560
N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine
CID 63516682
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63507030
3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
CID 27047233
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 4813283
N-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2935222

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine?
The IUPAC name of N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine (CID 63515570) is N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine?
The canonical SMILES for N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine is Cc1cc(Br)cc(Cl)c1OCCNC(C)CCC(C)C.
What is the InChIKey of N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine?
The InChIKey is AJNGNXWOTDKFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrClNO/c1-11(2)5-6-13(4)19-7-8-20-16-12(3)9-14(17)10-15(16)18/h9-11,13,19H,5-8H2,1-4H3.
What are the key properties of N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine?
N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine has a molecular weight of 362.74 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-chloro-6-methylphenoxy)ethyl]-5-methylhexan-2-amine is sourced from PubChem (CID 63515570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).