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

C14H28ClNO — CID 116523973

IUPACN-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CC1CCC(C)(C)O1
InChIInChI=1S/C14H28ClNO/c1-5-12(6-2)16(10-9-15)11-13-7-8-14(3,4)17-13/h12-13H,5-11H2,1-4H3
InChIKeyWGVDOUGYYFRVQY-UHFFFAOYSA-N
MW261.84 g/mol
LogP3.67
Rot. Bonds7

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

N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine (PubChem CID 116523973) has the molecular formula C14H28ClNO and a molecular weight of 261.84 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine
PubChem CID116523973
Molecular FormulaC14H28ClNO
Molecular Weight261.84 g/mol
Exact Mass261.19
IUPAC NameN-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CC1CCC(C)(C)O1
InChIInChI=1S/C14H28ClNO/c1-5-12(6-2)16(10-9-15)11-13-7-8-14(3,4)17-13/h12-13H,5-11H2,1-4H3
InChIKeyWGVDOUGYYFRVQY-UHFFFAOYSA-N
XLogP3.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.84
LogP ≤ 53.67
H-Bond Donors ≤ 50
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]-N'-propan-2-ylpropane-1,3-diamine
CID 116520932
N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66362785
N-[(5,5-dimethyloxolan-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106614880
1-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine
CID 116524076
2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]propan-1-ol
CID 116523454
2-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-N-methylpropane-1,2-diamine
CID 116524100
N-[(5,5-dimethyloxolan-2-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 116522909
N'-[(5,5-dimethyloxolan-2-yl)methyl]-N'-propylethane-1,2-diamine
CID 116520960
5-(3-chloro-2-methylpropyl)-2,2-dimethyloxolane
CID 116525177
1-(5,5-dimethyloxolan-2-yl)butan-2-amine
CID 116524943
3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]propan-1-ol
CID 116523456
1-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]propan-2-ol
CID 116523432

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine (CID 116523973) is N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine is CCC(CC)N(CCCl)CC1CCC(C)(C)O1.
What is the InChIKey of N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine?
The InChIKey is WGVDOUGYYFRVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28ClNO/c1-5-12(6-2)16(10-9-15)11-13-7-8-14(3,4)17-13/h12-13H,5-11H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine?
N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine has a molecular weight of 261.84 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]pentan-3-amine is sourced from PubChem (CID 116523973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).