N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine

C19H31FN2O — CID 91397329

IUPACN-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine
SMILESCCC(C)NCCCN1CCCOC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H31FN2O/c1-3-16(2)21-10-4-11-22-12-5-13-23-19(15-22)14-17-6-8-18(20)9-7-17/h6-9,16,19,21H,3-5,10-15H2,1-2H3
InChIKeyNWUQKCGPTBVYKA-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.24
Rot. Bonds8

About N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine

N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine (PubChem CID 91397329) has the molecular formula C19H31FN2O and a molecular weight of 322.47 g/mol. Its IUPAC name is N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine.

Molecular Properties

Compound NameN-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine
PubChem CID91397329
Molecular FormulaC19H31FN2O
Molecular Weight322.47 g/mol
Exact Mass322.24
IUPAC NameN-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine
SMILESCCC(C)NCCCN1CCCOC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H31FN2O/c1-3-16(2)21-10-4-11-22-12-5-13-23-19(15-22)14-17-6-8-18(20)9-7-17/h6-9,16,19,21H,3-5,10-15H2,1-2H3
InChIKeyNWUQKCGPTBVYKA-UHFFFAOYSA-N
XLogP3.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-2-[(4-fluorophenyl)methyl]morpholin-4-yl]ethanol
CID 95563200
N-[3-(azepan-1-yl)propyl]butan-2-amine
CID 115707284
(2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane
CID 70875341
N-[2-(2-ethylmorpholin-4-yl)ethyl]butan-2-amine
CID 60853221
N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide
CID 59393936
N-butan-2-yl-5-(4-propylmorpholin-2-yl)pentan-1-amine
CID 163401530
1-[2-[(4-fluorophenyl)methyl]morpholin-4-yl]ethanone
CID 102604185
N-butan-2-yl-5-(4-propylmorpholin-2-yl)pentan-1-amine;ethane
CID 163401529
2-benzyl-4-dodecylmorpholine
CID 70634633
N-[3-(4-ethylpiperazin-1-yl)propyl]butan-2-amine
CID 115709438
N-[(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657718
1-[2-[(4-fluorophenyl)methyl]morpholin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 45174765

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine?
The IUPAC name of N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine (CID 91397329) is N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine.
What is the SMILES notation for N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine?
The canonical SMILES for N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine is CCC(C)NCCCN1CCCOC(Cc2ccc(F)cc2)C1.
What is the InChIKey of N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine?
The InChIKey is NWUQKCGPTBVYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN2O/c1-3-16(2)21-10-4-11-22-12-5-13-23-19(15-22)14-17-6-8-18(20)9-7-17/h6-9,16,19,21H,3-5,10-15H2,1-2H3.
What are the key properties of N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine?
N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine has a molecular weight of 322.47 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propyl]butan-2-amine is sourced from PubChem (CID 91397329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).