4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine

C12H21N — CID 167136148

IUPAC4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine
SMILESC=C(C(C)C)C12CCC(N)(CC1)C2
InChIInChI=1S/C12H21N/c1-9(2)10(3)11-4-6-12(13,8-11)7-5-11/h9H,3-8,13H2,1-2H3
InChIKeyYVFHZISSTXDICX-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.86
Rot. Bonds2

About 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine

4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine (PubChem CID 167136148) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine.

Molecular Properties

Compound Name4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine
PubChem CID167136148
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine
SMILESC=C(C(C)C)C12CCC(N)(CC1)C2
InChIInChI=1S/C12H21N/c1-9(2)10(3)11-4-6-12(13,8-11)7-5-11/h9H,3-8,13H2,1-2H3
InChIKeyYVFHZISSTXDICX-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine?
The IUPAC name of 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine (CID 167136148) is 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine.
What is the SMILES notation for 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine?
The canonical SMILES for 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine is C=C(C(C)C)C12CCC(N)(CC1)C2.
What is the InChIKey of 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine?
The InChIKey is YVFHZISSTXDICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)10(3)11-4-6-12(13,8-11)7-5-11/h9H,3-8,13H2,1-2H3.
What are the key properties of 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine?
4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]heptan-1-amine is sourced from PubChem (CID 167136148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).