CID 135031014

C13H17N — CID 135031014

IUPAC—
SMILES[C]=NC1=C(C2=CCCCC2)CCCC1
InChIInChI=1S/C13H17N/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h7H,2-6,8-10H2
InChIKeyRCBXPRRXKSGCAA-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.77
Rot. Bonds2

About CID 135031014

CID 135031014 (PubChem CID 135031014) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol.

Molecular Properties

Compound NameCID 135031014
PubChem CID135031014
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name—
SMILES[C]=NC1=C(C2=CCCCC2)CCCC1
InChIInChI=1S/C13H17N/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h7H,2-6,8-10H2
InChIKeyRCBXPRRXKSGCAA-UHFFFAOYSA-N
XLogP3.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135031014?
The IUPAC name of CID 135031014 (CID 135031014) is not available.
What is the SMILES notation for CID 135031014?
The canonical SMILES for CID 135031014 is [C]=NC1=C(C2=CCCCC2)CCCC1.
What is the InChIKey of CID 135031014?
The InChIKey is RCBXPRRXKSGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h7H,2-6,8-10H2.
What are the key properties of CID 135031014?
CID 135031014 has a molecular weight of 187.29 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135031014 is sourced from PubChem (CID 135031014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).