N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine

C17H28ClNO — CID 63517874

IUPACN-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
SMILESCc1cc(Cl)c(C(C)C)cc1OCCNC(C)C(C)C
InChIInChI=1S/C17H28ClNO/c1-11(2)14(6)19-7-8-20-17-10-15(12(3)4)16(18)9-13(17)5/h9-12,14,19H,7-8H2,1-6H3
InChIKeyNILZSFIKHZPOOG-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.78
Rot. Bonds7

About N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine

N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine (PubChem CID 63517874) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
PubChem CID63517874
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
SMILESCc1cc(Cl)c(C(C)C)cc1OCCNC(C)C(C)C
InChIInChI=1S/C17H28ClNO/c1-11(2)14(6)19-7-8-20-17-10-15(12(3)4)16(18)9-13(17)5/h9-12,14,19H,7-8H2,1-6H3
InChIKeyNILZSFIKHZPOOG-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.78
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

1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
N-[2-(2,5-dimethylphenoxy)ethyl]-3-methylbutan-2-amine
CID 60690317
methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
CID 60690280
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-(furan-3-ylmethyl)ethanamine
CID 63517054
3-methyl-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 60690385
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N'-hydroxypentanimidamide
CID 76905959
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine?
The IUPAC name of N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine (CID 63517874) is N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine is Cc1cc(Cl)c(C(C)C)cc1OCCNC(C)C(C)C.
What is the InChIKey of N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine?
The InChIKey is NILZSFIKHZPOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-11(2)14(6)19-7-8-20-17-10-15(12(3)4)16(18)9-13(17)5/h9-12,14,19H,7-8H2,1-6H3.
What are the key properties of N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine?
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine has a molecular weight of 297.87 g/mol, XLogP of 4.78, 7 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-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 63517874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).