N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine

C12H21N5 — CID 103276702

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine
SMILESCC1=CC(C)CC(CNC(C)c2nn[nH]n2)C1
InChIInChI=1S/C12H21N5/c1-8-4-9(2)6-11(5-8)7-13-10(3)12-14-16-17-15-12/h4,8,10-11,13H,5-7H2,1-3H3,(H,14,15,16,17)
InChIKeyJAVCWEBFBWDORQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.84
Rot. Bonds4

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine (PubChem CID 103276702) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine
PubChem CID103276702
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine
SMILESCC1=CC(C)CC(CNC(C)c2nn[nH]n2)C1
InChIInChI=1S/C12H21N5/c1-8-4-9(2)6-11(5-8)7-13-10(3)12-14-16-17-15-12/h4,8,10-11,13H,5-7H2,1-3H3,(H,14,15,16,17)
InChIKeyJAVCWEBFBWDORQ-UHFFFAOYSA-N
XLogP1.84
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine (CID 103276702) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine is CC1=CC(C)CC(CNC(C)c2nn[nH]n2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine?
The InChIKey is JAVCWEBFBWDORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-8-4-9(2)6-11(5-8)7-13-10(3)12-14-16-17-15-12/h4,8,10-11,13H,5-7H2,1-3H3,(H,14,15,16,17).
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine has a molecular weight of 235.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine is sourced from PubChem (CID 103276702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).