5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine

C18H30BrNO — CID 104662947

IUPAC5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
SMILESCCCOc1ccc(CCCCCNCC(C)C)cc1Br
InChIInChI=1S/C18H30BrNO/c1-4-12-21-18-10-9-16(13-17(18)19)8-6-5-7-11-20-14-15(2)3/h9-10,13,15,20H,4-8,11-12,14H2,1-3H3
InChIKeyORVNQQZDQHOCFI-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.20
Rot. Bonds11

About 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine

5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine (PubChem CID 104662947) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine.

Molecular Properties

Compound Name5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
PubChem CID104662947
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
SMILESCCCOc1ccc(CCCCCNCC(C)C)cc1Br
InChIInChI=1S/C18H30BrNO/c1-4-12-21-18-10-9-16(13-17(18)19)8-6-5-7-11-20-14-15(2)3/h9-10,13,15,20H,4-8,11-12,14H2,1-3H3
InChIKeyORVNQQZDQHOCFI-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.20
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

5-(3-bromo-4-ethoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662891
5-(3-bromo-4-ethoxyphenyl)-N-propylpentan-1-amine
CID 104662920
5-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpentan-1-amine
CID 104663012
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
CID 104708357
5-(4-butylphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65300670
4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine
CID 104662999
5-(3-fluoro-4-methoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305492
6-(4-ethoxyphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65308994
5-(5-bromo-2-ethoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305802
2-bromo-1-ethoxy-4-pentylbenzene
CID 171368096
4-(4-butylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 115493310

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine?
The IUPAC name of 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine (CID 104662947) is 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine.
What is the SMILES notation for 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine?
The canonical SMILES for 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine is CCCOc1ccc(CCCCCNCC(C)C)cc1Br.
What is the InChIKey of 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine?
The InChIKey is ORVNQQZDQHOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-4-12-21-18-10-9-16(13-17(18)19)8-6-5-7-11-20-14-15(2)3/h9-10,13,15,20H,4-8,11-12,14H2,1-3H3.
What are the key properties of 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine?
5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine is sourced from PubChem (CID 104662947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).