4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

C16H21BrClNO — CID 102896799

IUPAC4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H21BrClNO/c17-12-4-5-15(14(18)10-12)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyJBZWYCMBGIAEPM-UHFFFAOYSA-N
MW358.71 g/mol
LogP5.40
Rot. Bonds3

About 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (PubChem CID 102896799) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
PubChem CID102896799
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC Name4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H21BrClNO/c17-12-4-5-15(14(18)10-12)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyJBZWYCMBGIAEPM-UHFFFAOYSA-N
XLogP5.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.71
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 107606565
2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896790
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854
2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896565
3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896680
2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102897644
3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107583161
2-fluoro-5-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896766
3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896586
4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107573556
3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897283
2-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896577

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (CID 102896799) is 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is Clc1cc(Br)ccc1NCC1CCC2(CCCCC2)O1.
What is the InChIKey of 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The InChIKey is JBZWYCMBGIAEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO/c17-12-4-5-15(14(18)10-12)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2.
What are the key properties of 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline has a molecular weight of 358.71 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is sourced from PubChem (CID 102896799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).