N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine

C17H35N — CID 166966108

IUPACN-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine
SMILESC=C(CC)NC(C(C)CC(C)(C)C)C(C)C(C)C
InChIInChI=1S/C17H35N/c1-10-14(5)18-16(15(6)12(2)3)13(4)11-17(7,8)9/h12-13,15-16,18H,5,10-11H2,1-4,6-9H3
InChIKeyTXGRDSBMRFJNMG-UHFFFAOYSA-N
MW253.47 g/mol
LogP5.23
Rot. Bonds7

About N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine

N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine (PubChem CID 166966108) has the molecular formula C17H35N and a molecular weight of 253.47 g/mol. Its IUPAC name is N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine.

Molecular Properties

Compound NameN-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine
PubChem CID166966108
Molecular FormulaC17H35N
Molecular Weight253.47 g/mol
Exact Mass253.28
IUPAC NameN-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine
SMILESC=C(CC)NC(C(C)CC(C)(C)C)C(C)C(C)C
InChIInChI=1S/C17H35N/c1-10-14(5)18-16(15(6)12(2)3)13(4)11-17(7,8)9/h12-13,15-16,18H,5,10-11H2,1-4,6-9H3
InChIKeyTXGRDSBMRFJNMG-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine?
The IUPAC name of N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine (CID 166966108) is N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine.
What is the SMILES notation for N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine?
The canonical SMILES for N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine is C=C(CC)NC(C(C)CC(C)(C)C)C(C)C(C)C.
What is the InChIKey of N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine?
The InChIKey is TXGRDSBMRFJNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N/c1-10-14(5)18-16(15(6)12(2)3)13(4)11-17(7,8)9/h12-13,15-16,18H,5,10-11H2,1-4,6-9H3.
What are the key properties of N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine?
N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine has a molecular weight of 253.47 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-2,3,5,7,7-pentamethyloctan-4-amine is sourced from PubChem (CID 166966108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).