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

C15H21ClFNO — CID 103041090

IUPACN-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1
InChIInChI=1S/C15H21ClFNO/c1-2-6-18-10-15(5-7-19-11-15)9-12-3-4-14(17)13(16)8-12/h3-4,8,18H,2,5-7,9-11H2,1H3
InChIKeyPBGUVNOKDNSPCT-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.43
Rot. Bonds6

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

N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine (PubChem CID 103041090) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
PubChem CID103041090
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC NameN-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1
InChIInChI=1S/C15H21ClFNO/c1-2-6-18-10-15(5-7-19-11-15)9-12-3-4-14(17)13(16)8-12/h3-4,8,18H,2,5-7,9-11H2,1H3
InChIKeyPBGUVNOKDNSPCT-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine with MolForge

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Related Compounds

(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803185
1-(2-chloro-6-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103024951
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029512
1-(2-chloro-5-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029528
1-(3-chloro-2-fluorophenyl)-4-methoxy-N,4-dimethylpentan-2-amine
CID 103029547
1-(3-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029548
1-(3-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029549
1-(3-chloro-4-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-1-amine
CID 103031260
1-(5-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-1-amine
CID 103031341
1-(3-chloro-4-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-1-amine
CID 103031423
1-(3-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-1-amine
CID 103031434
1-(3-chloro-2-fluorophenyl)-5-methoxy-N,5-dimethylhexan-2-amine
CID 103036013

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine (CID 103041090) is N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine is CCCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1.
What is the InChIKey of N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine?
The InChIKey is PBGUVNOKDNSPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-2-6-18-10-15(5-7-19-11-15)9-12-3-4-14(17)13(16)8-12/h3-4,8,18H,2,5-7,9-11H2,1H3.
What are the key properties of N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine?
N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine has a molecular weight of 285.79 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 103041090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).