N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine

C16H26BrNO — CID 115402876

IUPACN-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
SMILESCCCCCNCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C16H26BrNO/c1-4-5-6-9-18-10-11-19-16-8-7-14(17)12-15(16)13(2)3/h7-8,12-13,18H,4-6,9-11H2,1-3H3
InChIKeyMZSUSPBXJXFWRZ-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.73
Rot. Bonds9

About N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine

N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine (PubChem CID 115402876) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
PubChem CID115402876
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC NameN-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
SMILESCCCCCNCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C16H26BrNO/c1-4-5-6-9-18-10-11-19-16-8-7-14(17)12-15(16)13(2)3/h7-8,12-13,18H,4-6,9-11H2,1-3H3
InChIKeyMZSUSPBXJXFWRZ-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.73
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-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 115402849
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
CID 115402837
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine?
The IUPAC name of N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine (CID 115402876) is N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine?
The canonical SMILES for N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine is CCCCCNCCOc1ccc(Br)cc1C(C)C.
What is the InChIKey of N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine?
The InChIKey is MZSUSPBXJXFWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-4-5-6-9-18-10-11-19-16-8-7-14(17)12-15(16)13(2)3/h7-8,12-13,18H,4-6,9-11H2,1-3H3.
What are the key properties of N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine?
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine has a molecular weight of 328.29 g/mol, XLogP of 4.73, 9 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-propan-2-ylphenoxy)ethyl]pentan-1-amine is sourced from PubChem (CID 115402876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).