(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine

C22H36FNO — CID 7582478

IUPAC(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
SMILESCC(C)CC[C@@H](CCNCc1ccc(F)cc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C22H36FNO/c1-17(2)5-8-19(20-12-14-25-22(3,4)15-20)11-13-24-16-18-6-9-21(23)10-7-18/h6-7,9-10,17,19-20,24H,5,8,11-16H2,1-4H3/t19-,20+/m0/s1
InChIKeyGZOWTYROHMHWNF-VQTJNVASSA-N
MW349.53 g/mol
LogP5.56
Rot. Bonds9

About (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine

(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine (PubChem CID 7582478) has the molecular formula C22H36FNO and a molecular weight of 349.53 g/mol. Its IUPAC name is (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine.

Molecular Properties

Compound Name(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
PubChem CID7582478
Molecular FormulaC22H36FNO
Molecular Weight349.53 g/mol
Exact Mass349.28
IUPAC Name(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
SMILESCC(C)CC[C@@H](CCNCc1ccc(F)cc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C22H36FNO/c1-17(2)5-8-19(20-12-14-25-22(3,4)15-20)11-13-24-16-18-6-9-21(23)10-7-18/h6-7,9-10,17,19-20,24H,5,8,11-16H2,1-4H3/t19-,20+/m0/s1
InChIKeyGZOWTYROHMHWNF-VQTJNVASSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.53
LogP ≤ 55.56
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

(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 7093998
3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine
CID 4975210
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine
CID 7094770
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 2028700
4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
CID 23568989
(3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 34253767
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propan-1-amine
CID 7077766
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 7110204
4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 2172874

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine?
The IUPAC name of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine (CID 7582478) is (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine.
What is the SMILES notation for (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine?
The canonical SMILES for (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine is CC(C)CC[C@@H](CCNCc1ccc(F)cc1)[C@@H]1CCOC(C)(C)C1.
What is the InChIKey of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine?
The InChIKey is GZOWTYROHMHWNF-VQTJNVASSA-N. The full InChI is InChI=1S/C22H36FNO/c1-17(2)5-8-19(20-12-14-25-22(3,4)15-20)11-13-24-16-18-6-9-21(23)10-7-18/h6-7,9-10,17,19-20,24H,5,8,11-16H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine?
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine has a molecular weight of 349.53 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine is sourced from PubChem (CID 7582478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).