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

C17H27BrClNO2 — CID 2962375

IUPACN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
SMILESCOc1cc(CNCC(C)C)cc(Br)c1OC1CCCC1.Cl
InChIInChI=1S/C17H26BrNO2.ClH/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;1H
InChIKeyDKSPYBVSAVKEGI-UHFFFAOYSA-N
MW392.77 g/mol
LogP4.95
Rot. Bonds7

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

N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride (PubChem CID 2962375) has the molecular formula C17H27BrClNO2 and a molecular weight of 392.77 g/mol. Its IUPAC name is N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
PubChem CID2962375
Molecular FormulaC17H27BrClNO2
Molecular Weight392.77 g/mol
Exact Mass391.09
IUPAC NameN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
SMILESCOc1cc(CNCC(C)C)cc(Br)c1OC1CCCC1.Cl
InChIInChI=1S/C17H26BrNO2.ClH/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;1H
InChIKeyDKSPYBVSAVKEGI-UHFFFAOYSA-N
XLogP4.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 54.95
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;hydrochloride?
The IUPAC name of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride (CID 2962375) is N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride is COc1cc(CNCC(C)C)cc(Br)c1OC1CCCC1.Cl.
What is the InChIKey of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride?
The InChIKey is DKSPYBVSAVKEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2.ClH/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;1H.
What are the key properties of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride?
N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride has a molecular weight of 392.77 g/mol, XLogP of 4.95, 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;hydrochloride is sourced from PubChem (CID 2962375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).