3-ethyl-N-(3-ethylhexyl)hexan-1-amine

C16H35N — CID 19083272

IUPAC3-ethyl-N-(3-ethylhexyl)hexan-1-amine
SMILESCCCC(CC)CCNCCC(CC)CCC
InChIInChI=1S/C16H35N/c1-5-9-15(7-3)11-13-17-14-12-16(8-4)10-6-2/h15-17H,5-14H2,1-4H3
InChIKeyJQZKONGUNJQIHH-UHFFFAOYSA-N
MW241.46 g/mol
LogP5.01
Rot. Bonds12

About 3-ethyl-N-(3-ethylhexyl)hexan-1-amine

3-ethyl-N-(3-ethylhexyl)hexan-1-amine (PubChem CID 19083272) has the molecular formula C16H35N and a molecular weight of 241.46 g/mol. Its IUPAC name is 3-ethyl-N-(3-ethylhexyl)hexan-1-amine.

Molecular Properties

Compound Name3-ethyl-N-(3-ethylhexyl)hexan-1-amine
PubChem CID19083272
Molecular FormulaC16H35N
Molecular Weight241.46 g/mol
Exact Mass241.28
IUPAC Name3-ethyl-N-(3-ethylhexyl)hexan-1-amine
SMILESCCCC(CC)CCNCCC(CC)CCC
InChIInChI=1S/C16H35N/c1-5-9-15(7-3)11-13-17-14-12-16(8-4)10-6-2/h15-17H,5-14H2,1-4H3
InChIKeyJQZKONGUNJQIHH-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethylheptane;methane
CID 143165373
2-ethyl-N'-propylbutane-1,4-diamine
CID 81080118
N,3-diethylpentan-1-amine;ethane
CID 145372093
2-ethyl-N-(2-methoxyethyl)pentan-1-amine
CID 62718813
2-ethyl-N-methylpentan-1-amine;propane
CID 143462607
1-(2-ethylpentylamino)pentan-2-ol
CID 163393194
4-ethyl-N,2-dipropylhexan-1-amine
CID 82930255
5-ethyl-N-propylnonan-1-amine
CID 64504205
5-ethylnonane;5-propylnonane
CID 157441807
4,9-diethyl-6-(2-ethylpentyl)dodecane
CID 59445443
N',2-diethylbutane-1,4-diamine
CID 81080470
4-ethylhexadecane
CID 528433

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-ethylhexyl)hexan-1-amine?
The IUPAC name of 3-ethyl-N-(3-ethylhexyl)hexan-1-amine (CID 19083272) is 3-ethyl-N-(3-ethylhexyl)hexan-1-amine.
What is the SMILES notation for 3-ethyl-N-(3-ethylhexyl)hexan-1-amine?
The canonical SMILES for 3-ethyl-N-(3-ethylhexyl)hexan-1-amine is CCCC(CC)CCNCCC(CC)CCC.
What is the InChIKey of 3-ethyl-N-(3-ethylhexyl)hexan-1-amine?
The InChIKey is JQZKONGUNJQIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N/c1-5-9-15(7-3)11-13-17-14-12-16(8-4)10-6-2/h15-17H,5-14H2,1-4H3.
What are the key properties of 3-ethyl-N-(3-ethylhexyl)hexan-1-amine?
3-ethyl-N-(3-ethylhexyl)hexan-1-amine has a molecular weight of 241.46 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(3-ethylhexyl)hexan-1-amine is sourced from PubChem (CID 19083272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).