butane;1-chlorohexadecane;phenylmethanamine

C27H52ClN — CID 70547274

IUPACbutane;1-chlorohexadecane;phenylmethanamine
SMILESCCCC.CCCCCCCCCCCCCCCCCl.NCc1ccccc1
InChIInChI=1S/C16H33Cl.C7H9N.C4H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;8-6-7-4-2-1-3-5-7;1-3-4-2/h2-16H2,1H3;1-5H,6,8H2;3-4H2,1-2H3
InChIKeyQDFNWHMHJXISGF-UHFFFAOYSA-N
MW426.17 g/mol
LogP9.66
Rot. Bonds16

About butane;1-chlorohexadecane;phenylmethanamine

butane;1-chlorohexadecane;phenylmethanamine (PubChem CID 70547274) has the molecular formula C27H52ClN and a molecular weight of 426.17 g/mol. Its IUPAC name is butane;1-chlorohexadecane;phenylmethanamine.

Molecular Properties

Compound Namebutane;1-chlorohexadecane;phenylmethanamine
PubChem CID70547274
Molecular FormulaC27H52ClN
Molecular Weight426.17 g/mol
Exact Mass425.38
IUPAC Namebutane;1-chlorohexadecane;phenylmethanamine
SMILESCCCC.CCCCCCCCCCCCCCCCCl.NCc1ccccc1
InChIInChI=1S/C16H33Cl.C7H9N.C4H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;8-6-7-4-2-1-3-5-7;1-3-4-2/h2-16H2,1H3;1-5H,6,8H2;3-4H2,1-2H3
InChIKeyQDFNWHMHJXISGF-UHFFFAOYSA-N
XLogP9.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.17
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 17185

Frequently Asked Questions

What is the IUPAC name of butane;1-chlorohexadecane;phenylmethanamine?
The IUPAC name of butane;1-chlorohexadecane;phenylmethanamine (CID 70547274) is butane;1-chlorohexadecane;phenylmethanamine.
What is the SMILES notation for butane;1-chlorohexadecane;phenylmethanamine?
The canonical SMILES for butane;1-chlorohexadecane;phenylmethanamine is CCCC.CCCCCCCCCCCCCCCCCl.NCc1ccccc1.
What is the InChIKey of butane;1-chlorohexadecane;phenylmethanamine?
The InChIKey is QDFNWHMHJXISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33Cl.C7H9N.C4H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;8-6-7-4-2-1-3-5-7;1-3-4-2/h2-16H2,1H3;1-5H,6,8H2;3-4H2,1-2H3.
What are the key properties of butane;1-chlorohexadecane;phenylmethanamine?
butane;1-chlorohexadecane;phenylmethanamine has a molecular weight of 426.17 g/mol, XLogP of 9.66, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-chlorohexadecane;phenylmethanamine is sourced from PubChem (CID 70547274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).