1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine

C14H18BrNO2 — CID 55028065

IUPAC1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
SMILESC#CCCOc1c(Br)cc(CC(C)N)cc1OC
InChIInChI=1S/C14H18BrNO2/c1-4-5-6-18-14-12(15)8-11(7-10(2)16)9-13(14)17-3/h1,8-10H,5-7,16H2,2-3H3
InChIKeyMLSAMJCRKULKCN-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.75
Rot. Bonds6

About 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine

1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine (PubChem CID 55028065) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
PubChem CID55028065
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
SMILESC#CCCOc1c(Br)cc(CC(C)N)cc1OC
InChIInChI=1S/C14H18BrNO2/c1-4-5-6-18-14-12(15)8-11(7-10(2)16)9-13(14)17-3/h1,8-10H,5-7,16H2,2-3H3
InChIKeyMLSAMJCRKULKCN-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782
N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
CID 55028387
1-bromo-2-but-3-ynoxy-3-methoxybenzene
CID 82686319
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66038772
1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine
CID 65459301
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 60906355
N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine
CID 60889840
1-[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]propan-2-amine
CID 60907775
4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 54930832
1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]propan-2-amine
CID 65364643
1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
CID 107739733

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine (CID 55028065) is 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine is C#CCCOc1c(Br)cc(CC(C)N)cc1OC.
What is the InChIKey of 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine?
The InChIKey is MLSAMJCRKULKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-4-5-6-18-14-12(15)8-11(7-10(2)16)9-13(14)17-3/h1,8-10H,5-7,16H2,2-3H3.
What are the key properties of 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine?
1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine has a molecular weight of 312.21 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine is sourced from PubChem (CID 55028065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).