3-bromo-N-[1-(oxolan-3-yl)propyl]aniline

C13H18BrNO — CID 115916687

IUPAC3-bromo-N-[1-(oxolan-3-yl)propyl]aniline
SMILESCCC(Nc1cccc(Br)c1)C1CCOC1
InChIInChI=1S/C13H18BrNO/c1-2-13(10-6-7-16-9-10)15-12-5-3-4-11(14)8-12/h3-5,8,10,13,15H,2,6-7,9H2,1H3
InChIKeyVSFZUZGMXSIFEX-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.68
Rot. Bonds4

About 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline

3-bromo-N-[1-(oxolan-3-yl)propyl]aniline (PubChem CID 115916687) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(oxolan-3-yl)propyl]aniline
PubChem CID115916687
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-bromo-N-[1-(oxolan-3-yl)propyl]aniline
SMILESCCC(Nc1cccc(Br)c1)C1CCOC1
InChIInChI=1S/C13H18BrNO/c1-2-13(10-6-7-16-9-10)15-12-5-3-4-11(14)8-12/h3-5,8,10,13,15H,2,6-7,9H2,1H3
InChIKeyVSFZUZGMXSIFEX-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(oxolan-3-yl)propyl]aniline
CID 115729358
2-(3-methylanilino)-2-(oxolan-3-yl)ethanol
CID 61047784
6-bromo-N-(1-cyclopropylpropyl)naphthalen-2-amine
CID 81260160
N-(3-methylphenyl)-1-(oxan-4-yl)ethane-1,2-diamine
CID 65378828
2-chloro-4-iodo-N-[1-(oxolan-3-yl)propyl]aniline
CID 114266795
N-(1-cyclopropylpropyl)-3-propan-2-ylaniline
CID 64918380
3-[2-(3-bromophenyl)-1-chloroethyl]oxolane
CID 63016850
N-[3-[1-(oxolan-3-yl)ethylamino]phenyl]propanamide
CID 115917600
1-(3-bromophenyl)-N-[2-(oxolan-3-yl)ethyl]propan-1-amine
CID 113424548
4-methyl-N-[1-(oxolan-3-yl)propyl]pyridin-3-amine
CID 115922202
N-(3-bromophenyl)oxan-4-amine
CID 43608425
N-[2-(3-bromophenyl)-1-(oxan-4-yl)ethyl]propan-1-amine
CID 62907601

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline?
The IUPAC name of 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline (CID 115916687) is 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline.
What is the SMILES notation for 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline?
The canonical SMILES for 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline is CCC(Nc1cccc(Br)c1)C1CCOC1.
What is the InChIKey of 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline?
The InChIKey is VSFZUZGMXSIFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-2-13(10-6-7-16-9-10)15-12-5-3-4-11(14)8-12/h3-5,8,10,13,15H,2,6-7,9H2,1H3.
What are the key properties of 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline?
3-bromo-N-[1-(oxolan-3-yl)propyl]aniline has a molecular weight of 284.20 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(oxolan-3-yl)propyl]aniline is sourced from PubChem (CID 115916687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).