(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine

C17H27NO — CID 751685

IUPAC(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine
SMILESCc1ccc([C@H](CCN)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H27NO/c1-13-4-6-14(7-5-13)16(8-10-18)15-9-11-19-17(2,3)12-15/h4-7,15-16H,8-12,18H2,1-3H3/t15-,16-/m0/s1
InChIKeyGXWXGJWPSDTAAG-HOTGVXAUSA-N
MW261.41 g/mol
LogP3.63
Rot. Bonds4

About (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine

(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine (PubChem CID 751685) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine
PubChem CID751685
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine
SMILESCc1ccc([C@H](CCN)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H27NO/c1-13-4-6-14(7-5-13)16(8-10-18)15-9-11-19-17(2,3)12-15/h4-7,15-16H,8-12,18H2,1-3H3/t15-,16-/m0/s1
InChIKeyGXWXGJWPSDTAAG-HOTGVXAUSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzyl-2-isopropyltetrahydro-2H-pyran-4-yl)ethanamine hydrochloride
CID 16192589
2-(2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl)ethanamine
CID 3132830
1-(4-Phenyloxan-4-yl)methanamine
CID 6483779
1-(Oxan-4-yl)-1-phenylmethanamine
CID 54593643
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propyl]-N,N-dimethylethane-1,2-diamine
CID 4973317
2-(2-Isopropyl-4-p-tolyl-tetrahydro-pyran-4-yl)-ethylamine
CID 2965330
2-{2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]tetrahydro-2H-pyran-4-yl}ethanamine
CID 2772142
2-[4-(4-fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethanamine
CID 2835263
3-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-3-(4-fluoro-phenyl)-propylamine
CID 3129812
2-[4-benzyl-2-(propan-2-yl)tetrahydro-2H-pyran-4-yl]ethanamine
CID 3100236
Cambridge id 6000352
CID 3132829
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-N,N-dimethylpropane-1,3-diamine
CID 4871104

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine?
The IUPAC name of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine (CID 751685) is (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine?
The canonical SMILES for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine is Cc1ccc([C@H](CCN)[C@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine?
The InChIKey is GXWXGJWPSDTAAG-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H27NO/c1-13-4-6-14(7-5-13)16(8-10-18)15-9-11-19-17(2,3)12-15/h4-7,15-16H,8-12,18H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine?
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 751685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).