N-propan-2-yloctadecan-1-amine

C21H45N — CID 25883

IUPACN-propan-2-yloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNC(C)C
InChIInChI=1S/C21H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h21-22H,4-20H2,1-3H3
InChIKeyWHFZOMWNDCWQRF-UHFFFAOYSA-N
MW311.60 g/mol
LogP7.25
Rot. Bonds18

About N-propan-2-yloctadecan-1-amine

N-propan-2-yloctadecan-1-amine (PubChem CID 25883) has the molecular formula C21H45N and a molecular weight of 311.60 g/mol. Its IUPAC name is N-propan-2-yloctadecan-1-amine.

Molecular Properties

Compound NameN-propan-2-yloctadecan-1-amine
PubChem CID25883
Molecular FormulaC21H45N
Molecular Weight311.60 g/mol
Exact Mass311.36
IUPAC NameN-propan-2-yloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNC(C)C
InChIInChI=1S/C21H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h21-22H,4-20H2,1-3H3
InChIKeyWHFZOMWNDCWQRF-UHFFFAOYSA-N
XLogP7.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.60
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yloctadecan-1-amine?
The IUPAC name of N-propan-2-yloctadecan-1-amine (CID 25883) is N-propan-2-yloctadecan-1-amine.
What is the SMILES notation for N-propan-2-yloctadecan-1-amine?
The canonical SMILES for N-propan-2-yloctadecan-1-amine is CCCCCCCCCCCCCCCCCCNC(C)C.
What is the InChIKey of N-propan-2-yloctadecan-1-amine?
The InChIKey is WHFZOMWNDCWQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h21-22H,4-20H2,1-3H3.
What are the key properties of N-propan-2-yloctadecan-1-amine?
N-propan-2-yloctadecan-1-amine has a molecular weight of 311.60 g/mol, XLogP of 7.25, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yloctadecan-1-amine is sourced from PubChem (CID 25883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).