N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine

C17H28N2 — CID 139384277

IUPACN-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine
SMILESC=C(C)NCCC1=CCC=C(CCCCC)N=C1C
InChIInChI=1S/C17H28N2/c1-5-6-7-10-17-11-8-9-16(15(4)19-17)12-13-18-14(2)3/h9,11,18H,2,5-8,10,12-13H2,1,3-4H3
InChIKeyVLFGARKOBSNTSS-UHFFFAOYSA-N
MW260.43 g/mol
LogP4.75
Rot. Bonds8

About N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine

N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine (PubChem CID 139384277) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine.

Molecular Properties

Compound NameN-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine
PubChem CID139384277
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC NameN-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine
SMILESC=C(C)NCCC1=CCC=C(CCCCC)N=C1C
InChIInChI=1S/C17H28N2/c1-5-6-7-10-17-11-8-9-16(15(4)19-17)12-13-18-14(2)3/h9,11,18H,2,5-8,10,12-13H2,1,3-4H3
InChIKeyVLFGARKOBSNTSS-UHFFFAOYSA-N
XLogP4.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.75
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine?
The IUPAC name of N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine (CID 139384277) is N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine.
What is the SMILES notation for N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine?
The canonical SMILES for N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine is C=C(C)NCCC1=CCC=C(CCCCC)N=C1C.
What is the InChIKey of N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine?
The InChIKey is VLFGARKOBSNTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-5-6-7-10-17-11-8-9-16(15(4)19-17)12-13-18-14(2)3/h9,11,18H,2,5-8,10,12-13H2,1,3-4H3.
What are the key properties of N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine?
N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine has a molecular weight of 260.43 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine is sourced from PubChem (CID 139384277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).