ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine

C19H41NO — CID 142984267

IUPACethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine
SMILESCC.CC/C=C(/CC(COCCC)NC)C[C@H](C)C(C)C
InChIInChI=1S/C17H35NO.C2H6/c1-7-9-16(11-15(5)14(3)4)12-17(18-6)13-19-10-8-2;1-2/h9,14-15,17-18H,7-8,10-13H2,1-6H3;1-2H3/b16-9+;/t15-,17?;/m0./s1
InChIKeyJEHVAXRBLKEALS-FSJUEWQPSA-N
MW299.54 g/mol
LogP5.44
Rot. Bonds11

About ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine

ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine (PubChem CID 142984267) has the molecular formula C19H41NO and a molecular weight of 299.54 g/mol. Its IUPAC name is ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine.

Molecular Properties

Compound Nameethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine
PubChem CID142984267
Molecular FormulaC19H41NO
Molecular Weight299.54 g/mol
Exact Mass299.32
IUPAC Nameethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine
SMILESCC.CC/C=C(/CC(COCCC)NC)C[C@H](C)C(C)C
InChIInChI=1S/C17H35NO.C2H6/c1-7-9-16(11-15(5)14(3)4)12-17(18-6)13-19-10-8-2;1-2/h9,14-15,17-18H,7-8,10-13H2,1-6H3;1-2H3/b16-9+;/t15-,17?;/m0./s1
InChIKeyJEHVAXRBLKEALS-FSJUEWQPSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2-(cyclohexen-1-yl)-N-(2-undecoxyethyl)ethanamine
CID 22091473
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CID 123367063
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CID 123678312
(2R)-2-(2-butyloctyl)-4-[(4Z)-cyclonon-4-en-1-yl]-1,3-oxazolidine
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Frequently Asked Questions

What is the IUPAC name of ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine?
The IUPAC name of ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine (CID 142984267) is ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine.
What is the SMILES notation for ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine?
The canonical SMILES for ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine is CC.CC/C=C(/CC(COCCC)NC)C[C@H](C)C(C)C.
What is the InChIKey of ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine?
The InChIKey is JEHVAXRBLKEALS-FSJUEWQPSA-N. The full InChI is InChI=1S/C17H35NO.C2H6/c1-7-9-16(11-15(5)14(3)4)12-17(18-6)13-19-10-8-2;1-2/h9,14-15,17-18H,7-8,10-13H2,1-6H3;1-2H3/b16-9+;/t15-,17?;/m0./s1.
What are the key properties of ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine?
ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine has a molecular weight of 299.54 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine is sourced from PubChem (CID 142984267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).