N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine

C16H23ClFNO — CID 107897618

IUPACN-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(Cl)c(F)c2)CCOC1C
InChIInChI=1S/C16H23ClFNO/c1-3-7-19-11-16(6-8-20-12(16)2)10-13-4-5-14(17)15(18)9-13/h4-5,9,12,19H,3,6-8,10-11H2,1-2H3
InChIKeyDETHVBBJALAAQM-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.82
Rot. Bonds6

About N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine

N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine (PubChem CID 107897618) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
PubChem CID107897618
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC NameN-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(Cl)c(F)c2)CCOC1C
InChIInChI=1S/C16H23ClFNO/c1-3-7-19-11-16(6-8-20-12(16)2)10-13-4-5-14(17)15(18)9-13/h4-5,9,12,19H,3,6-8,10-11H2,1-2H3
InChIKeyDETHVBBJALAAQM-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(2,6-difluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
CID 114933906
N-[[3-[(2,5-difluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
CID 114534580
N-[[3-[(3,4-difluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine
CID 114534816
N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
CID 114858971
N-[[3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
CID 114534573
3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane
CID 114535939
N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 107897466
N-[[3-[(3,5-difluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
CID 105408569
1-[(4-chloro-3-fluorophenyl)methyl]-4-(propylamino)cyclohexan-1-ol
CID 107889043
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
CID 114535272
N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine
CID 114534558
N-[[3-[(2,6-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
CID 114534364

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine (CID 107897618) is N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine is CCCNCC1(Cc2ccc(Cl)c(F)c2)CCOC1C.
What is the InChIKey of N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
The InChIKey is DETHVBBJALAAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-3-7-19-11-16(6-8-20-12(16)2)10-13-4-5-14(17)15(18)9-13/h4-5,9,12,19H,3,6-8,10-11H2,1-2H3.
What are the key properties of N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine has a molecular weight of 299.82 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 107897618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).