N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine

C14H18BrNO2 — CID 60887350

IUPACN-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1c(Br)cc(CNCCC)cc1OC
InChIInChI=1S/C14H18BrNO2/c1-4-6-16-10-11-8-12(15)14(18-7-5-2)13(9-11)17-3/h2,8-9,16H,4,6-7,10H2,1,3H3
InChIKeySPEGNIMWZKELLE-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.97
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine

N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 60887350) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
PubChem CID60887350
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1c(Br)cc(CNCCC)cc1OC
InChIInChI=1S/C14H18BrNO2/c1-4-6-16-10-11-8-12(15)14(18-7-5-2)13(9-11)17-3/h2,8-9,16H,4,6-7,10H2,1,3H3
InChIKeySPEGNIMWZKELLE-UHFFFAOYSA-N
XLogP2.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848
N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
CID 55028387
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 43622360
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
3-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-methylpropanamide
CID 62324369
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60887543
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 2994076

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine (CID 60887350) is N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine is C#CCOc1c(Br)cc(CNCCC)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is SPEGNIMWZKELLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-4-6-16-10-11-8-12(15)14(18-7-5-2)13(9-11)17-3/h2,8-9,16H,4,6-7,10H2,1,3H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine?
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 312.21 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 60887350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).