azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine

C23H51ClN2 — CID 87530992

IUPACazane;N-(4-chloropentyl)-2-methylheptadecan-2-amine
SMILESCCCCCCCCCCCCCCCC(C)(C)NCCCC(C)Cl.N
InChIInChI=1S/C23H48ClN.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(3,4)25-21-18-19-22(2)24;/h22,25H,5-21H2,1-4H3;1H3
InChIKeyUOIIXFLGHWTWKK-UHFFFAOYSA-N
MW391.13 g/mol
LogP8.41
Rot. Bonds19

About azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine

azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine (PubChem CID 87530992) has the molecular formula C23H51ClN2 and a molecular weight of 391.13 g/mol. Its IUPAC name is azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine.

Molecular Properties

Compound Nameazane;N-(4-chloropentyl)-2-methylheptadecan-2-amine
PubChem CID87530992
Molecular FormulaC23H51ClN2
Molecular Weight391.13 g/mol
Exact Mass390.37
IUPAC Nameazane;N-(4-chloropentyl)-2-methylheptadecan-2-amine
SMILESCCCCCCCCCCCCCCCC(C)(C)NCCCC(C)Cl.N
InChIInChI=1S/C23H48ClN.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(3,4)25-21-18-19-22(2)24;/h22,25H,5-21H2,1-4H3;1H3
InChIKeyUOIIXFLGHWTWKK-UHFFFAOYSA-N
XLogP8.41
TPSA47.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.13
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine?
The IUPAC name of azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine (CID 87530992) is azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine.
What is the SMILES notation for azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine?
The canonical SMILES for azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine is CCCCCCCCCCCCCCCC(C)(C)NCCCC(C)Cl.N.
What is the InChIKey of azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine?
The InChIKey is UOIIXFLGHWTWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48ClN.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(3,4)25-21-18-19-22(2)24;/h22,25H,5-21H2,1-4H3;1H3.
What are the key properties of azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine?
azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine has a molecular weight of 391.13 g/mol, XLogP of 8.41, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N-(4-chloropentyl)-2-methylheptadecan-2-amine is sourced from PubChem (CID 87530992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).