4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine

C18H30ClNO — CID 63497194

IUPAC4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine
SMILESCCCNCCCC(C)Oc1cc(C(C)C)c(Cl)cc1C
InChIInChI=1S/C18H30ClNO/c1-6-9-20-10-7-8-15(5)21-18-12-16(13(2)3)17(19)11-14(18)4/h11-13,15,20H,6-10H2,1-5H3
InChIKeyVEVZFDGSVTZJLX-UHFFFAOYSA-N
MW311.90 g/mol
LogP5.32
Rot. Bonds9

About 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine

4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine (PubChem CID 63497194) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine.

Molecular Properties

Compound Name4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine
PubChem CID63497194
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC Name4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine
SMILESCCCNCCCC(C)Oc1cc(C(C)C)c(Cl)cc1C
InChIInChI=1S/C18H30ClNO/c1-6-9-20-10-7-8-15(5)21-18-12-16(13(2)3)17(19)11-14(18)4/h11-13,15,20H,6-10H2,1-5H3
InChIKeyVEVZFDGSVTZJLX-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.90
LogP ≤ 55.32
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

2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 63517705
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-1-amine
CID 43530998
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propyl]cyclopentanamine
CID 63517540
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]propan-1-amine
CID 63517061
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-(propylcarbamoyl)acetamide
CID 7893813
4-(2-chloro-4-fluorophenoxy)-N-ethylpentan-1-amine
CID 55078163
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
4-(2-prop-1-enylphenoxy)-N-propylpentan-1-amine
CID 76943607
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
CID 63517874
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine
CID 43752979
1-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 55221165

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine?
The IUPAC name of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine (CID 63497194) is 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine.
What is the SMILES notation for 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine?
The canonical SMILES for 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine is CCCNCCCC(C)Oc1cc(C(C)C)c(Cl)cc1C.
What is the InChIKey of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine?
The InChIKey is VEVZFDGSVTZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-6-9-20-10-7-8-15(5)21-18-12-16(13(2)3)17(19)11-14(18)4/h11-13,15,20H,6-10H2,1-5H3.
What are the key properties of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine?
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-1-amine is sourced from PubChem (CID 63497194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).