N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine

C14H18BrNO2 — CID 115866429

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cc(Br)c(OCC)c(OC)c1
InChIInChI=1S/C14H18BrNO2/c1-4-6-7-16-10-11-8-12(15)14(18-5-2)13(9-11)17-3/h8-9,16H,5,7,10H2,1-3H3
InChIKeyFHAFWBWBCHLNKO-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.97
Rot. Bonds6

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine (PubChem CID 115866429) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
PubChem CID115866429
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cc(Br)c(OCC)c(OC)c1
InChIInChI=1S/C14H18BrNO2/c1-4-6-7-16-10-11-8-12(15)14(18-5-2)13(9-11)17-3/h8-9,16H,5,7,10H2,1-3H3
InChIKeyFHAFWBWBCHLNKO-UHFFFAOYSA-N
XLogP2.97
TPSA30.49 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 ≤ 52.97
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

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
CID 62309722
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine
CID 60958221
N-[(3-bromo-4-but-2-ynoxy-5-ethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062483
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529678
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804738
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639614
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
CID 83210828

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine (CID 115866429) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine is CC#CCNCc1cc(Br)c(OCC)c(OC)c1.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine?
The InChIKey is FHAFWBWBCHLNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-4-6-7-16-10-11-8-12(15)14(18-5-2)13(9-11)17-3/h8-9,16H,5,7,10H2,1-3H3.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine has a molecular weight of 312.21 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 115866429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).