butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate

C12H16BrNO3 — CID 89275239

IUPACbutan-2-yl N-(4-bromophenoxy)-N-methylcarbamate
SMILESCCC(C)OC(=O)N(C)Oc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3/c1-4-9(2)16-12(15)14(3)17-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3
InChIKeyBRNMQVYFCNEEFT-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.61
Rot. Bonds4

About butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate

butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate (PubChem CID 89275239) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate.

Molecular Properties

Compound Namebutan-2-yl N-(4-bromophenoxy)-N-methylcarbamate
PubChem CID89275239
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namebutan-2-yl N-(4-bromophenoxy)-N-methylcarbamate
SMILESCCC(C)OC(=O)N(C)Oc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3/c1-4-9(2)16-12(15)14(3)17-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3
InChIKeyBRNMQVYFCNEEFT-UHFFFAOYSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid
CID 68671812
2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid
CID 69337835
N-(1-aminopropan-2-yl)-2-(4-bromophenoxy)-N-methylpropanamide
CID 119584955
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
[(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate
CID 130437779
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
2-(4-bromophenoxy)-N-[(2S)-butan-2-yl]acetamide
CID 888398
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
CID 68731194
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate?
The IUPAC name of butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate (CID 89275239) is butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate.
What is the SMILES notation for butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate?
The canonical SMILES for butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate is CCC(C)OC(=O)N(C)Oc1ccc(Br)cc1.
What is the InChIKey of butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate?
The InChIKey is BRNMQVYFCNEEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-4-9(2)16-12(15)14(3)17-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3.
What are the key properties of butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate?
butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate has a molecular weight of 302.17 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate is sourced from PubChem (CID 89275239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).