N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C11H20N2 — CID 106188472

IUPACN-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)=CCNC1=NCCCCC1
InChIInChI=1S/C11H20N2/c1-10(2)7-9-13-11-6-4-3-5-8-12-11/h7H,3-6,8-9H2,1-2H3,(H,12,13)
InChIKeyBGMVAPOOLFCPDH-UHFFFAOYSA-N
MW180.30 g/mol
LogP2.51
Rot. Bonds2

About N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 106188472) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID106188472
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC NameN-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)=CCNC1=NCCCCC1
InChIInChI=1S/C11H20N2/c1-10(2)7-9-13-11-6-4-3-5-8-12-11/h7H,3-6,8-9H2,1-2H3,(H,12,13)
InChIKeyBGMVAPOOLFCPDH-UHFFFAOYSA-N
XLogP2.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 52.51
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 N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 106188472) is N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(C)=CCNC1=NCCCCC1.
What is the InChIKey of N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is BGMVAPOOLFCPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-10(2)7-9-13-11-6-4-3-5-8-12-11/h7H,3-6,8-9H2,1-2H3,(H,12,13).
What are the key properties of N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 180.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 106188472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).