ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine

C18H33NO — CID 142251017

IUPACethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine
SMILESCC.CCC[C@H](c1cccc(OC)c1)C(CC)CNC
InChIInChI=1S/C16H27NO.C2H6/c1-5-8-16(13(6-2)12-17-3)14-9-7-10-15(11-14)18-4;1-2/h7,9-11,13,16-17H,5-6,8,12H2,1-4H3;1-2H3/t13?,16-;/m0./s1
InChIKeyIJVNAUJKIDXWLD-GPPWNDLUSA-N
MW279.47 g/mol
LogP4.85
Rot. Bonds8

About ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine

ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine (PubChem CID 142251017) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine.

Molecular Properties

Compound Nameethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine
PubChem CID142251017
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Nameethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine
SMILESCC.CCC[C@H](c1cccc(OC)c1)C(CC)CNC
InChIInChI=1S/C16H27NO.C2H6/c1-5-8-16(13(6-2)12-17-3)14-9-7-10-15(11-14)18-4;1-2/h7,9-11,13,16-17H,5-6,8,12H2,1-4H3;1-2H3/t13?,16-;/m0./s1
InChIKeyIJVNAUJKIDXWLD-GPPWNDLUSA-N
XLogP4.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3-(3-methoxyphenyl)hexan-1-amine
CID 142251064
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
1-(3-bromohexan-2-yl)-3-methoxybenzene
CID 83051986
1-(3-methoxyphenyl)-N-propylbutan-1-amine
CID 60797906
2-hexoxy-2-(3-methoxyphenyl)-N-methylethanamine
CID 55036389
1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041
1-(3-methoxyphenyl)-2-(pentan-2-ylamino)ethanol
CID 78967072
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
2-ethoxy-1-(3-methoxyphenyl)-N-methylbutan-1-amine
CID 116716598
N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226889
1-(3-bromo-1-phenylpropyl)-3-methoxybenzene
CID 22325018
2-cyclopentyl-2-(3-methoxyphenyl)-N-methylethanamine
CID 79019406

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine?
The IUPAC name of ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine (CID 142251017) is ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine.
What is the SMILES notation for ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine?
The canonical SMILES for ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine is CC.CCC[C@H](c1cccc(OC)c1)C(CC)CNC.
What is the InChIKey of ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine?
The InChIKey is IJVNAUJKIDXWLD-GPPWNDLUSA-N. The full InChI is InChI=1S/C16H27NO.C2H6/c1-5-8-16(13(6-2)12-17-3)14-9-7-10-15(11-14)18-4;1-2/h7,9-11,13,16-17H,5-6,8,12H2,1-4H3;1-2H3/t13?,16-;/m0./s1.
What are the key properties of ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine?
ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine has a molecular weight of 279.47 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine is sourced from PubChem (CID 142251017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).