3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride

C17H28ClNO2 — CID 52993436

IUPAC3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
SMILESCOc1ccc(C(CCN)C2CCOC(C)(C)C2)cc1.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-17(2)12-14(9-11-20-17)16(8-10-18)13-4-6-15(19-3)7-5-13;/h4-7,14,16H,8-12,18H2,1-3H3;1H
InChIKeyCGAFKIZQXQTGFN-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.75
Rot. Bonds5

About 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride

3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride (PubChem CID 52993436) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
PubChem CID52993436
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
SMILESCOc1ccc(C(CCN)C2CCOC(C)(C)C2)cc1.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-17(2)12-14(9-11-20-17)16(8-10-18)13-4-6-15(19-3)7-5-13;/h4-7,14,16H,8-12,18H2,1-3H3;1H
InChIKeyCGAFKIZQXQTGFN-UHFFFAOYSA-N
XLogP3.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine
CID 751685
6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine
CID 67812474
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7678361
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963
(3R)-N-benzyl-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078961
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-(4-methoxyphenyl)methanimine
CID 7364115
4-[[[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069303
2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol
CID 4667607

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride (CID 52993436) is 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride is COc1ccc(C(CCN)C2CCOC(C)(C)C2)cc1.Cl.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride?
The InChIKey is CGAFKIZQXQTGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.ClH/c1-17(2)12-14(9-11-20-17)16(8-10-18)13-4-6-15(19-3)7-5-13;/h4-7,14,16H,8-12,18H2,1-3H3;1H.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride?
3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 52993436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).