ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine

C18H35NO — CID 142390477

IUPACethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine
SMILESCC.CCCCCOc1ccc(CCNCCC)cc1.[H][H]
InChIInChI=1S/C16H27NO.C2H6.H2/c1-3-5-6-14-18-16-9-7-15(8-10-16)11-13-17-12-4-2;1-2;/h7-10,17H,3-6,11-14H2,1-2H3;1-2H3;1H
InChIKeyZBGOTWSVVDEKFT-UHFFFAOYSA-N
MW281.48 g/mol
LogP5.07
Rot. Bonds10

About ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine

ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine (PubChem CID 142390477) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Nameethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine
PubChem CID142390477
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Nameethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine
SMILESCC.CCCCCOc1ccc(CCNCCC)cc1.[H][H]
InChIInChI=1S/C16H27NO.C2H6.H2/c1-3-5-6-14-18-16-9-7-15(8-10-16)11-13-17-12-4-2;1-2;/h7-10,17H,3-6,11-14H2,1-2H3;1-2H3;1H
InChIKeyZBGOTWSVVDEKFT-UHFFFAOYSA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.48
LogP ≤ 55.07
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

N-[2-(4-propylphenoxy)ethyl]propan-1-amine
CID 62548210
N-[2-(4-propylphenoxy)ethyl]pentan-1-amine
CID 63515764
1-nonoxy-4-propylbenzene
CID 118632119
1-hexoxy-4-pentylbenzene
CID 54277450
N-[2-(4-ethylphenoxy)ethyl]hexan-1-amine
CID 55195709
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
6-(4-butylphenoxy)-N-ethylhexan-1-amine
CID 115493364
1,4-dipentoxybenzene
CID 18314717
2-butoxy-N-[2-(4-propylphenoxy)ethyl]ethanamine
CID 62582718
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137
N-ethyl-5-(4-propylphenoxy)pentan-1-amine
CID 62548075
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine (CID 142390477) is ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine is CC.CCCCCOc1ccc(CCNCCC)cc1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine?
The InChIKey is ZBGOTWSVVDEKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO.C2H6.H2/c1-3-5-6-14-18-16-9-7-15(8-10-16)11-13-17-12-4-2;1-2;/h7-10,17H,3-6,11-14H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine?
ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine has a molecular weight of 281.48 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;N-[2-(4-pentoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 142390477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).