N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine

C20H36N2O — CID 54809503

IUPACN-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine
SMILESCCCCCCOc1cccc(NCCN(CCC)CCC)c1
InChIInChI=1S/C20H36N2O/c1-4-7-8-9-17-23-20-12-10-11-19(18-20)21-13-16-22(14-5-2)15-6-3/h10-12,18,21H,4-9,13-17H2,1-3H3
InChIKeyQDNUGDPORRWVMD-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.18
Rot. Bonds14

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

N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine (PubChem CID 54809503) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine
PubChem CID54809503
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC NameN-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine
SMILESCCCCCCOc1cccc(NCCN(CCC)CCC)c1
InChIInChI=1S/C20H36N2O/c1-4-7-8-9-17-23-20-12-10-11-19(18-20)21-13-16-22(14-5-2)15-6-3/h10-12,18,21H,4-9,13-17H2,1-3H3
InChIKeyQDNUGDPORRWVMD-UHFFFAOYSA-N
XLogP5.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
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-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
3-[2-(dimethylamino)ethoxy]-N-heptylaniline
CID 43720868
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
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
3-hexoxy-N-(3-phenylpropyl)aniline
CID 54800266
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
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-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine?
The IUPAC name of N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine (CID 54809503) is N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine.
What is the SMILES notation for N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine?
The canonical SMILES for N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine is CCCCCCOc1cccc(NCCN(CCC)CCC)c1.
What is the InChIKey of N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine?
The InChIKey is QDNUGDPORRWVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O/c1-4-7-8-9-17-23-20-12-10-11-19(18-20)21-13-16-22(14-5-2)15-6-3/h10-12,18,21H,4-9,13-17H2,1-3H3.
What are the key properties of N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine?
N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine has a molecular weight of 320.52 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine is sourced from PubChem (CID 54809503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).