3-bromo-N-(oxolan-2-ylmethyl)aniline

C11H14BrNO — CID 43179930

IUPAC3-bromo-N-(oxolan-2-ylmethyl)aniline
SMILESBrc1cccc(NCC2CCCO2)c1
InChIInChI=1S/C11H14BrNO/c12-9-3-1-4-10(7-9)13-8-11-5-2-6-14-11/h1,3-4,7,11,13H,2,5-6,8H2
InChIKeyQOPNUUXZAYSPRZ-UHFFFAOYSA-N
MW256.14 g/mol
LogP3.04
Rot. Bonds3

About 3-bromo-N-(oxolan-2-ylmethyl)aniline

3-bromo-N-(oxolan-2-ylmethyl)aniline (PubChem CID 43179930) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-bromo-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(oxolan-2-ylmethyl)aniline
PubChem CID43179930
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-bromo-N-(oxolan-2-ylmethyl)aniline
SMILESBrc1cccc(NCC2CCCO2)c1
InChIInChI=1S/C11H14BrNO/c12-9-3-1-4-10(7-9)13-8-11-5-2-6-14-11/h1,3-4,7,11,13H,2,5-6,8H2
InChIKeyQOPNUUXZAYSPRZ-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452
N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid
CID 102822430
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681
N-[3-(oxolan-2-ylmethylamino)phenyl]cyclopropanecarboxamide
CID 82834678
4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109206875
methyl N-[3-(oxolan-2-ylmethylamino)phenyl]carbamate
CID 82835955
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
CID 82858458
6-bromo-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 63961095
3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline
CID 113397839
3-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)aniline
CID 82833997

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 3-bromo-N-(oxolan-2-ylmethyl)aniline (CID 43179930) is 3-bromo-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 3-bromo-N-(oxolan-2-ylmethyl)aniline is Brc1cccc(NCC2CCCO2)c1.
What is the InChIKey of 3-bromo-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is QOPNUUXZAYSPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c12-9-3-1-4-10(7-9)13-8-11-5-2-6-14-11/h1,3-4,7,11,13H,2,5-6,8H2.
What are the key properties of 3-bromo-N-(oxolan-2-ylmethyl)aniline?
3-bromo-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 256.14 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 43179930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).