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

C17H24ClNO2 — CID 102896586

IUPAC3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCC3(CCCCC3)O2)cc1Cl
InChIInChI=1S/C17H24ClNO2/c1-20-16-6-5-13(11-15(16)18)19-12-14-7-10-17(21-14)8-3-2-4-9-17/h5-6,11,14,19H,2-4,7-10,12H2,1H3
InChIKeySPXXLSXGKORQNX-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.64
Rot. Bonds4

About 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (PubChem CID 102896586) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
PubChem CID102896586
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCC3(CCCCC3)O2)cc1Cl
InChIInChI=1S/C17H24ClNO2/c1-20-16-6-5-13(11-15(16)18)19-12-14-7-10-17(21-14)8-3-2-4-9-17/h5-6,11,14,19H,2-4,7-10,12H2,1H3
InChIKeySPXXLSXGKORQNX-UHFFFAOYSA-N
XLogP4.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897684
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
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
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
3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102897797
4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896607
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 107606565
2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile
CID 102847090
3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83960396

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (CID 102896586) is 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is COc1ccc(NCC2CCC3(CCCCC3)O2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The InChIKey is SPXXLSXGKORQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-20-16-6-5-13(11-15(16)18)19-12-14-7-10-17(21-14)8-3-2-4-9-17/h5-6,11,14,19H,2-4,7-10,12H2,1H3.
What are the key properties of 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline has a molecular weight of 309.84 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is sourced from PubChem (CID 102896586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).