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

C13H16BrNO — CID 61390672

IUPACN-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1c(Br)cccc1CNCCC
InChIInChI=1S/C13H16BrNO/c1-3-8-15-10-11-6-5-7-12(14)13(11)16-9-4-2/h2,5-7,15H,3,8-10H2,1H3
InChIKeyHZYGUDOENNEUPB-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.96
Rot. Bonds6

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

N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 61390672) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
PubChem CID61390672
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC NameN-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1c(Br)cccc1CNCCC
InChIInChI=1S/C13H16BrNO/c1-3-8-15-10-11-6-5-7-12(14)13(11)16-9-4-2/h2,5-7,15H,3,8-10H2,1H3
InChIKeyHZYGUDOENNEUPB-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 55193645
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62699146
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 112620303
N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63499383
N-[[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61390714
N-[[3-bromo-2-(2-pyridin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 61390601
methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 63059055

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine (CID 61390672) is N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine is C#CCOc1c(Br)cccc1CNCCC.
What is the InChIKey of N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is HZYGUDOENNEUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-3-8-15-10-11-6-5-7-12(14)13(11)16-9-4-2/h2,5-7,15H,3,8-10H2,1H3.
What are the key properties of N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 282.18 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 61390672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).