2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine

C17H34N2 — CID 79180123

IUPAC2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine
SMILESCCCNC(C=C(C)C)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H34N2/c1-6-11-18-16(14-15(2)3)17(4,5)19-12-9-7-8-10-13-19/h14,16,18H,6-13H2,1-5H3
InChIKeyLSOZDDKAANIEED-UHFFFAOYSA-N
MW266.47 g/mol
LogP3.98
Rot. Bonds6

About 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine

2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine (PubChem CID 79180123) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine
PubChem CID79180123
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine
SMILESCCCNC(C=C(C)C)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H34N2/c1-6-11-18-16(14-15(2)3)17(4,5)19-12-9-7-8-10-13-19/h14,16,18H,6-13H2,1-5H3
InChIKeyLSOZDDKAANIEED-UHFFFAOYSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine?
The IUPAC name of 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine (CID 79180123) is 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine.
What is the SMILES notation for 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine?
The canonical SMILES for 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine is CCCNC(C=C(C)C)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine?
The InChIKey is LSOZDDKAANIEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2/c1-6-11-18-16(14-15(2)3)17(4,5)19-12-9-7-8-10-13-19/h14,16,18H,6-13H2,1-5H3.
What are the key properties of 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine?
2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine has a molecular weight of 266.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2,5-dimethyl-N-propylhex-4-en-3-amine is sourced from PubChem (CID 79180123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).