N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine

C21H38N2O — CID 54807056

IUPACN-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCNCCNc1cccc(OCCCCCC)c1
InChIInChI=1S/C21H38N2O/c1-3-5-7-9-10-15-22-16-17-23-20-13-12-14-21(19-20)24-18-11-8-6-4-2/h12-14,19,22-23H,3-11,15-18H2,1-2H3
InChIKeyFVSUTDPUHPCKRB-UHFFFAOYSA-N
MW334.55 g/mol
LogP5.62
Rot. Bonds16

About N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine

N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine (PubChem CID 54807056) has the molecular formula C21H38N2O and a molecular weight of 334.55 g/mol. Its IUPAC name is N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
PubChem CID54807056
Molecular FormulaC21H38N2O
Molecular Weight334.55 g/mol
Exact Mass334.30
IUPAC NameN-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCNCCNc1cccc(OCCCCCC)c1
InChIInChI=1S/C21H38N2O/c1-3-5-7-9-10-15-22-16-17-23-20-13-12-14-21(19-20)24-18-11-8-6-4-2/h12-14,19,22-23H,3-11,15-18H2,1-2H3
InChIKeyFVSUTDPUHPCKRB-UHFFFAOYSA-N
XLogP5.62
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-octylaniline
CID 54800685
N'-(3-hexoxyphenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 54807388
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
CID 54809475
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54809503
N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine
CID 54806834
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922

Frequently Asked Questions

What is the IUPAC name of N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine (CID 54807056) is N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine is CCCCCCCNCCNc1cccc(OCCCCCC)c1.
What is the InChIKey of N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine?
The InChIKey is FVSUTDPUHPCKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O/c1-3-5-7-9-10-15-22-16-17-23-20-13-12-14-21(19-20)24-18-11-8-6-4-2/h12-14,19,22-23H,3-11,15-18H2,1-2H3.
What are the key properties of N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine?
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine has a molecular weight of 334.55 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54807056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).