1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene

C14H19BrO — CID 79322140

IUPAC1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene
SMILESCCCOc1cccc(C=C(CC)CBr)c1
InChIInChI=1S/C14H19BrO/c1-3-8-16-14-7-5-6-13(10-14)9-12(4-2)11-15/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyCONYORFYWXGZPV-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.66
Rot. Bonds6

About 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene

1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene (PubChem CID 79322140) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene
PubChem CID79322140
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene
SMILESCCCOc1cccc(C=C(CC)CBr)c1
InChIInChI=1S/C14H19BrO/c1-3-8-16-14-7-5-6-13(10-14)9-12(4-2)11-15/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyCONYORFYWXGZPV-UHFFFAOYSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)but-1-enyl]-3-propan-2-yloxybenzene
CID 79323289
N-(2-methoxyethyl)-2-[(3-propoxyphenyl)methylidene]butan-1-amine
CID 79339046
1-(2-nitrobut-1-enyl)-3-propoxybenzene
CID 76945194
1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene
CID 21160899
2-methyl-N-propan-2-yl-3-(3-propoxyphenyl)prop-2-en-1-amine
CID 79340094
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
N-ethyl-3-methyl-2-[(3-propoxyphenyl)methylidene]butan-1-amine
CID 79339427
(E)-4-(3-propoxyphenyl)but-3-en-2-ol
CID 103971300
4-(3-propoxyphenyl)but-3-enal
CID 170482159
1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
CID 79323133
(E)-2-methyl-3-(3-tetradecoxyphenyl)prop-2-enoic acid
CID 12636970
3-butoxybenzaldehyde;ethane
CID 91380350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene (CID 79322140) is 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene is CCCOc1cccc(C=C(CC)CBr)c1.
What is the InChIKey of 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene?
The InChIKey is CONYORFYWXGZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-3-8-16-14-7-5-6-13(10-14)9-12(4-2)11-15/h5-7,9-10H,3-4,8,11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene?
1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene has a molecular weight of 283.21 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene is sourced from PubChem (CID 79322140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).