N-octyl-N'-phenylethane-1,2-diamine

C16H28N2 — CID 115568749

IUPACN-octyl-N'-phenylethane-1,2-diamine
SMILESCCCCCCCCNCCNc1ccccc1
InChIInChI=1S/C16H28N2/c1-2-3-4-5-6-10-13-17-14-15-18-16-11-8-7-9-12-16/h7-9,11-12,17-18H,2-6,10,13-15H2,1H3
InChIKeySJQAOVOORGBJMJ-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.05
Rot. Bonds11

About N-octyl-N'-phenylethane-1,2-diamine

N-octyl-N'-phenylethane-1,2-diamine (PubChem CID 115568749) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-octyl-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-octyl-N'-phenylethane-1,2-diamine
PubChem CID115568749
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-octyl-N'-phenylethane-1,2-diamine
SMILESCCCCCCCCNCCNc1ccccc1
InChIInChI=1S/C16H28N2/c1-2-3-4-5-6-10-13-17-14-15-18-16-11-8-7-9-12-16/h7-9,11-12,17-18H,2-6,10,13-15H2,1H3
InChIKeySJQAOVOORGBJMJ-UHFFFAOYSA-N
XLogP4.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-nonadecylaniline
CID 54509054
N-heptylaniline;hydrate
CID 174886464
N'-(4-chlorophenyl)-N-heptylethane-1,2-diamine
CID 54806314
N-(12-dodecoxydodecyl)aniline
CID 54486065
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N-(3,3,3-triphenylpropyl)hexan-1-amine
CID 69396005
N-(3-methoxypropyl)-N'-phenylethane-1,2-diamine
CID 54806182
1-anilinoheptacosan-13-ol
CID 151401190
N-(2-phenylethyl)undecan-1-amine
CID 141108004
N-(3-phenylpropyl)undecan-1-amine
CID 10469447
N-(4-phenylbutyl)hexan-1-amine
CID 54151992

Frequently Asked Questions

What is the IUPAC name of N-octyl-N'-phenylethane-1,2-diamine?
The IUPAC name of N-octyl-N'-phenylethane-1,2-diamine (CID 115568749) is N-octyl-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N-octyl-N'-phenylethane-1,2-diamine?
The canonical SMILES for N-octyl-N'-phenylethane-1,2-diamine is CCCCCCCCNCCNc1ccccc1.
What is the InChIKey of N-octyl-N'-phenylethane-1,2-diamine?
The InChIKey is SJQAOVOORGBJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-2-3-4-5-6-10-13-17-14-15-18-16-11-8-7-9-12-16/h7-9,11-12,17-18H,2-6,10,13-15H2,1H3.
What are the key properties of N-octyl-N'-phenylethane-1,2-diamine?
N-octyl-N'-phenylethane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 115568749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).