ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine

C18H35NO — CID 169195636

IUPACethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine
SMILESCC.CC.CCC[C@@H](CCN)OCc1ccc(C)cc1
InChIInChI=1S/C14H23NO.2C2H6/c1-3-4-14(9-10-15)16-11-13-7-5-12(2)6-8-13;2*1-2/h5-8,14H,3-4,9-11,15H2,1-2H3;2*1-2H3/t14-;;/m0../s1
InChIKeyANWNEWTVVPOIKI-UTLKBRERSA-N
MW281.48 g/mol
LogP5.08
Rot. Bonds7

About ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine

ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine (PubChem CID 169195636) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine.

Molecular Properties

Compound Nameethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine
PubChem CID169195636
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Nameethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine
SMILESCC.CC.CCC[C@@H](CCN)OCc1ccc(C)cc1
InChIInChI=1S/C14H23NO.2C2H6/c1-3-4-14(9-10-15)16-11-13-7-5-12(2)6-8-13;2*1-2/h5-8,14H,3-4,9-11,15H2,1-2H3;2*1-2H3/t14-;;/m0../s1
InChIKeyANWNEWTVVPOIKI-UTLKBRERSA-N
XLogP5.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine?
The IUPAC name of ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine (CID 169195636) is ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine.
What is the SMILES notation for ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine?
The canonical SMILES for ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine is CC.CC.CCC[C@@H](CCN)OCc1ccc(C)cc1.
What is the InChIKey of ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine?
The InChIKey is ANWNEWTVVPOIKI-UTLKBRERSA-N. The full InChI is InChI=1S/C14H23NO.2C2H6/c1-3-4-14(9-10-15)16-11-13-7-5-12(2)6-8-13;2*1-2/h5-8,14H,3-4,9-11,15H2,1-2H3;2*1-2H3/t14-;;/m0../s1.
What are the key properties of ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine?
ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine has a molecular weight of 281.48 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-[(4-methylphenyl)methoxy]hexan-1-amine is sourced from PubChem (CID 169195636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).