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

C17H27BrClNO2 — CID 2984782

IUPACN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Br)c(OC2CCCC2)c(OC)c1.Cl
InChIInChI=1S/C17H26BrNO2.ClH/c1-3-4-9-19-12-13-10-15(18)17(16(11-13)20-2)21-14-7-5-6-8-14;/h10-11,14,19H,3-9,12H2,1-2H3;1H
InChIKeyCKZNGMPMGXFLLV-UHFFFAOYSA-N
MW392.77 g/mol
LogP5.09
Rot. Bonds8

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

N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride (PubChem CID 2984782) 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]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride
PubChem CID2984782
Molecular FormulaC17H27BrClNO2
Molecular Weight392.77 g/mol
Exact Mass391.09
IUPAC NameN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Br)c(OC2CCCC2)c(OC)c1.Cl
InChIInChI=1S/C17H26BrNO2.ClH/c1-3-4-9-19-12-13-10-15(18)17(16(11-13)20-2)21-14-7-5-6-8-14;/h10-11,14,19H,3-9,12H2,1-2H3;1H
InChIKeyCKZNGMPMGXFLLV-UHFFFAOYSA-N
XLogP5.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.77
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3-Bromo-4-decyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10311227
N-(3-bromo-4-butoxy-5-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]amine
CID 23723100
2-{5-Bromo-4-[(butylamino)methyl]-2-methoxyphenoxy}acetamide
CID 1817942
2-{5-Bromo-2-ethoxy-4-[(propylamino)methyl]phenoxy}acetamide
CID 2240591
N-[2-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]cyclopentanamine hydrochloride
CID 2959620
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-methyl-1-propanamine hydrochloride
CID 2962375
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-phenylethanamine hydrochloride
CID 2962427
[3-(3-Bromo-4-hexyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 9824415
3-(3-Bromo-5-methoxy-4-(octyloxy)benzylamino)propylphosphonic acid
CID 10127776
[3-(3-Bromo-5-methoxy-4-nonyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174181
[3-(3-Bromo-5-methoxy-4-undecyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174548
[3-(3-Bromo-4-heptyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10288370

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride (CID 2984782) is N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride is CCCCNCc1cc(Br)c(OC2CCCC2)c(OC)c1.Cl.
What is the InChIKey of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride?
The InChIKey is CKZNGMPMGXFLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2.ClH/c1-3-4-9-19-12-13-10-15(18)17(16(11-13)20-2)21-14-7-5-6-8-14;/h10-11,14,19H,3-9,12H2,1-2H3;1H.
What are the key properties of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride?
N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]butan-1-amine;hydrochloride has a molecular weight of 392.77 g/mol, XLogP of 5.09, 8 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]butan-1-amine;hydrochloride is sourced from PubChem (CID 2984782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).