ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine

C14H33NO — CID 153330353

IUPACethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine
SMILESC=C(CCOCCCCC)NCCC.CC.[H][H]
InChIInChI=1S/C12H25NO.C2H6.H2/c1-4-6-7-10-14-11-8-12(3)13-9-5-2;1-2;/h13H,3-11H2,1-2H3;1-2H3;1H
InChIKeyZZTIMJQPQWMPRH-UHFFFAOYSA-N
MW231.42 g/mol
LogP4.37
Rot. Bonds10

About ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine

ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine (PubChem CID 153330353) has the molecular formula C14H33NO and a molecular weight of 231.42 g/mol. Its IUPAC name is ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine.

Molecular Properties

Compound Nameethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine
PubChem CID153330353
Molecular FormulaC14H33NO
Molecular Weight231.42 g/mol
Exact Mass231.26
IUPAC Nameethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine
SMILESC=C(CCOCCCCC)NCCC.CC.[H][H]
InChIInChI=1S/C12H25NO.C2H6.H2/c1-4-6-7-10-14-11-8-12(3)13-9-5-2;1-2;/h13H,3-11H2,1-2H3;1-2H3;1H
InChIKeyZZTIMJQPQWMPRH-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.42
LogP ≤ 54.37
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

4-ethoxy-N-(3-fluorobut-3-enyl)but-1-en-2-amine
CID 154676682
N-(3-methylbut-1-en-2-yl)oxan-4-amine
CID 58200921
N-(3-cyclohexyloxypropyl)but-1-en-2-amine
CID 68251706
N-(3-methoxypropyl)but-1-en-2-amine
CID 90245952
N-but-1-en-2-yloxan-4-amine
CID 134356363
3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine
CID 142616431
CID 153330082
CID 153330082
ethane;6-ethoxy-N-(3-methylbut-1-en-2-yl)hexan-1-amine;molecular hydrogen
CID 153371051
ethane;1-N-(4-ethoxybut-1-en-2-yl)-3-N-methylbut-3-ene-1,3-diamine;molecular hydrogen;tungsten
CID 154676670
ethane;1-N-(4-ethoxybut-1-en-2-yl)but-3-ene-1,3-diamine;tungsten
CID 154676679
CID 154676694
CID 154676694
3-N-methyl-1-N-(4-penta-3,4-dienoxybut-1-en-2-yl)but-3-ene-1,3-diamine
CID 155058408

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine?
The IUPAC name of ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine (CID 153330353) is ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine.
What is the SMILES notation for ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine?
The canonical SMILES for ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine is C=C(CCOCCCCC)NCCC.CC.[H][H].
What is the InChIKey of ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine?
The InChIKey is ZZTIMJQPQWMPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.C2H6.H2/c1-4-6-7-10-14-11-8-12(3)13-9-5-2;1-2;/h13H,3-11H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine?
ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine has a molecular weight of 231.42 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;4-pentoxy-N-propylbut-1-en-2-amine is sourced from PubChem (CID 153330353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).