(3-bromo-4-phenylbutyl) carbamate

C11H14BrNO2 — CID 174694654

IUPAC(3-bromo-4-phenylbutyl) carbamate
SMILESNC(=O)OCCC(Br)Cc1ccccc1
InChIInChI=1S/C11H14BrNO2/c12-10(6-7-15-11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,14)
InChIKeyMFQZVUZPELABOT-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.48
Rot. Bonds5

About (3-bromo-4-phenylbutyl) carbamate

(3-bromo-4-phenylbutyl) carbamate (PubChem CID 174694654) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is (3-bromo-4-phenylbutyl) carbamate.

Molecular Properties

Compound Name(3-bromo-4-phenylbutyl) carbamate
PubChem CID174694654
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name(3-bromo-4-phenylbutyl) carbamate
SMILESNC(=O)OCCC(Br)Cc1ccccc1
InChIInChI=1S/C11H14BrNO2/c12-10(6-7-15-11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,14)
InChIKeyMFQZVUZPELABOT-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 22238787
(2S)-2-bromo-3-phenylpropanamide
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[(3S)-3-amino-3-phenylpropyl] carbamate
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(4-hydroxy-3-phenylhexyl) carbamate
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[(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene
CID 98097112
2-(1,2-diphenylethylamino)ethyl carbamate
CID 83191437
[(2S)-2-(methylamino)-3-phenylpropyl] carbamate
CID 118340486
2-(1-phenylbutan-2-ylamino)ethyl carbamate
CID 83212188
8-phenyloctyl carbamate
CID 67180735
(2-benzyl-3-methylbutyl) carbamate
CID 67758924
acetic acid;[(2R)-2-amino-3-phenylpropyl] carbamate
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benzyl carbamate;heptahydrochloride
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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-phenylbutyl) carbamate?
The IUPAC name of (3-bromo-4-phenylbutyl) carbamate (CID 174694654) is (3-bromo-4-phenylbutyl) carbamate.
What is the SMILES notation for (3-bromo-4-phenylbutyl) carbamate?
The canonical SMILES for (3-bromo-4-phenylbutyl) carbamate is NC(=O)OCCC(Br)Cc1ccccc1.
What is the InChIKey of (3-bromo-4-phenylbutyl) carbamate?
The InChIKey is MFQZVUZPELABOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-10(6-7-15-11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,14).
What are the key properties of (3-bromo-4-phenylbutyl) carbamate?
(3-bromo-4-phenylbutyl) carbamate has a molecular weight of 272.14 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-phenylbutyl) carbamate is sourced from PubChem (CID 174694654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).