1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine

C12H24ClNO — CID 116524076

IUPAC1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine
SMILESCCC(CCCl)NCC1CCC(C)(C)O1
InChIInChI=1S/C12H24ClNO/c1-4-10(6-8-13)14-9-11-5-7-12(2,3)15-11/h10-11,14H,4-9H2,1-3H3
InChIKeyQUEZVBVBLKWVCR-UHFFFAOYSA-N
MW233.78 g/mol
LogP2.94
Rot. Bonds6

About 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine

1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine (PubChem CID 116524076) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine
PubChem CID116524076
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine
SMILESCCC(CCCl)NCC1CCC(C)(C)O1
InChIInChI=1S/C12H24ClNO/c1-4-10(6-8-13)14-9-11-5-7-12(2,3)15-11/h10-11,14H,4-9H2,1-3H3
InChIKeyQUEZVBVBLKWVCR-UHFFFAOYSA-N
XLogP2.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 52.94
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

N-[(5,5-dimethyloxolan-2-yl)methyl]ethanamine
CID 116521038
2-chloro-N-[[(2S,4S)-4-methyloxolan-2-yl]methyl]ethanamine
CID 131968025
2-chloro-N-[[(2S)-4-methyloxolan-2-yl]methyl]ethanamine
CID 131968045
(2R)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]hexan-2-amine
CID 28488960
(2S)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]hexan-2-amine
CID 28488962
(2R)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]hexan-2-amine
CID 28488964
(2S)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]hexan-2-amine
CID 28488966
(5-Methylhexan-2-yl)[(oxolan-2-yl)methyl]amine
CID 43179228
N-(3-chloropropyl)-N-(tetrahydrofuran-2-ylmethyl)amine
CID 53215631
4-chloro-N-(oxolan-2-ylmethyl)cyclohexan-1-amine
CID 65024246
1-(chloromethyl)-N-(oxolan-2-ylmethyl)cyclohexan-1-amine
CID 65024606
3-chloro-N-(oxolan-2-ylmethyl)butan-1-amine
CID 65024632

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine?
The IUPAC name of 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine (CID 116524076) is 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine?
The canonical SMILES for 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine is CCC(CCCl)NCC1CCC(C)(C)O1.
What is the InChIKey of 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine?
The InChIKey is QUEZVBVBLKWVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-4-10(6-8-13)14-9-11-5-7-12(2,3)15-11/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine?
1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine has a molecular weight of 233.78 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine is sourced from PubChem (CID 116524076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).