N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine

C17H26BrNO2 — CID 1302383

IUPACN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCOc1cc(CNCC(C)C)cc(Br)c1OC1CCCC1
InChIInChI=1S/C17H26BrNO2/c1-12(2)10-19-11-13-8-15(18)17(16(9-13)20-3)21-14-6-4-5-7-14/h8-9,12,14,19H,4-7,10-11H2,1-3H3
InChIKeyMDSZVKQTJAQFFG-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.52
Rot. Bonds7

About N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine

N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 1302383) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID1302383
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCOc1cc(CNCC(C)C)cc(Br)c1OC1CCCC1
InChIInChI=1S/C17H26BrNO2/c1-12(2)10-19-11-13-8-15(18)17(16(9-13)20-3)21-14-6-4-5-7-14/h8-9,12,14,19H,4-7,10-11H2,1-3H3
InChIKeyMDSZVKQTJAQFFG-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine (CID 1302383) is N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine is COc1cc(CNCC(C)C)cc(Br)c1OC1CCCC1.
What is the InChIKey of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is MDSZVKQTJAQFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-12(2)10-19-11-13-8-15(18)17(16(9-13)20-3)21-14-6-4-5-7-14/h8-9,12,14,19H,4-7,10-11H2,1-3H3.
What are the key properties of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 356.30 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 1302383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).