N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine

C17H26ClNO2 — CID 63100218

IUPACN-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine
SMILESCc1cc(OCCNC2CCOCC2)c(C(C)C)cc1Cl
InChIInChI=1S/C17H26ClNO2/c1-12(2)15-11-16(18)13(3)10-17(15)21-9-6-19-14-4-7-20-8-5-14/h10-12,14,19H,4-9H2,1-3H3
InChIKeyUCJHMGLFVPRPND-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.92
Rot. Bonds6

About N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine

N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine (PubChem CID 63100218) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine
PubChem CID63100218
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC NameN-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine
SMILESCc1cc(OCCNC2CCOCC2)c(C(C)C)cc1Cl
InChIInChI=1S/C17H26ClNO2/c1-12(2)15-11-16(18)13(3)10-17(15)21-9-6-19-14-4-7-20-8-5-14/h10-12,14,19H,4-9H2,1-3H3
InChIKeyUCJHMGLFVPRPND-UHFFFAOYSA-N
XLogP3.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526
N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]oxan-4-amine
CID 55181878
N-[2-(2,5-dimethylphenoxy)ethyl]oxan-4-amine
CID 63099519
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]propan-1-amine
CID 63517061
N-[2-(4-chloronaphthalen-1-yl)oxyethyl]oxan-4-amine
CID 63099179
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
N-[2-(2,4,5-trimethylphenoxy)ethyl]cyclopropanamine
CID 45097626
N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine
CID 63098308
N-[2-(4-chloro-3-fluorophenoxy)ethyl]oxan-4-amine
CID 82727303
N-[2-(2-chloro-4-methylphenoxy)ethyl]cyclopropanamine
CID 62671091
2-(5-methyl-2-propan-2-ylphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62573045
2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine
CID 158736954

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine?
The IUPAC name of N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine (CID 63100218) is N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine.
What is the SMILES notation for N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine?
The canonical SMILES for N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine is Cc1cc(OCCNC2CCOCC2)c(C(C)C)cc1Cl.
What is the InChIKey of N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine?
The InChIKey is UCJHMGLFVPRPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-12(2)15-11-16(18)13(3)10-17(15)21-9-6-19-14-4-7-20-8-5-14/h10-12,14,19H,4-9H2,1-3H3.
What are the key properties of N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine?
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine has a molecular weight of 311.85 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine is sourced from PubChem (CID 63100218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).