1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine

C13H24ClNO — CID 102900785

IUPAC1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine
SMILESCCC(CCl)NCC1CCC2(CCCC2)O1
InChIInChI=1S/C13H24ClNO/c1-2-11(9-14)15-10-12-5-8-13(16-12)6-3-4-7-13/h11-12,15H,2-10H2,1H3
InChIKeyYMNLYERHLAXAFW-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.09
Rot. Bonds5

About 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine

1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine (PubChem CID 102900785) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine
PubChem CID102900785
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine
SMILESCCC(CCl)NCC1CCC2(CCCC2)O1
InChIInChI=1S/C13H24ClNO/c1-2-11(9-14)15-10-12-5-8-13(16-12)6-3-4-7-13/h11-12,15H,2-10H2,1H3
InChIKeyYMNLYERHLAXAFW-UHFFFAOYSA-N
XLogP3.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-2-amine
CID 102900844
(1S)-1-cyclohexyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897605
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-(oxolan-2-yl)ethanamine
CID 102896845
N-ethyl-1-(1-oxaspiro[4.4]nonan-2-yl)pentan-3-amine
CID 102898997
4-chloro-2-ethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine
CID 102900846
4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)pentan-2-amine
CID 102896817
N-methyl-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896520
1-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-2-amine
CID 107859550
1-cyclopropyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)propan-2-amine
CID 102897316
1-N,1-N-diethyl-2-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propane-1,2-diamine
CID 102897158
1-chloro-2-(chloromethyl)-N-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-2-amine
CID 107867048
1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine
CID 116524076

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine?
The IUPAC name of 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine (CID 102900785) is 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine.
What is the SMILES notation for 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine?
The canonical SMILES for 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine is CCC(CCl)NCC1CCC2(CCCC2)O1.
What is the InChIKey of 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine?
The InChIKey is YMNLYERHLAXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-2-11(9-14)15-10-12-5-8-13(16-12)6-3-4-7-13/h11-12,15H,2-10H2,1H3.
What are the key properties of 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine?
1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine has a molecular weight of 245.79 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine is sourced from PubChem (CID 102900785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).