N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine

C27H34N2O2 — CID 54806056

IUPACN'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1cccc(NCCNc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H34N2O2/c1-2-3-4-5-9-21-30-27-14-10-11-24(22-27)29-20-19-28-23-15-17-26(18-16-23)31-25-12-7-6-8-13-25/h6-8,10-18,22,28-29H,2-5,9,19-21H2,1H3
InChIKeyBVYBLNAWIJDPNX-UHFFFAOYSA-N
MW418.58 g/mol
LogP7.35
Rot. Bonds14

About N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine

N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine (PubChem CID 54806056) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
PubChem CID54806056
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC NameN'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1cccc(NCCNc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H34N2O2/c1-2-3-4-5-9-21-30-27-14-10-11-24(22-27)29-20-19-28-23-15-17-26(18-16-23)31-25-12-7-6-8-13-25/h6-8,10-18,22,28-29H,2-5,9,19-21H2,1H3
InChIKeyBVYBLNAWIJDPNX-UHFFFAOYSA-N
XLogP7.35
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
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
3-butoxy-N-octylaniline
CID 54800685
N-heptyl-3-phenoxyaniline
CID 63455448
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
3-hexoxy-N-(3-phenylpropyl)aniline
CID 54800266
N-hexyl-4-phenoxyaniline
CID 28876890
N-heptyl-4-phenoxyaniline
CID 43129191
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257
N'-(3-hexoxyphenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 54807388

Frequently Asked Questions

What is the IUPAC name of N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine (CID 54806056) is N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine is CCCCCCCOc1cccc(NCCNc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine?
The InChIKey is BVYBLNAWIJDPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-2-3-4-5-9-21-30-27-14-10-11-24(22-27)29-20-19-28-23-15-17-26(18-16-23)31-25-12-7-6-8-13-25/h6-8,10-18,22,28-29H,2-5,9,19-21H2,1H3.
What are the key properties of N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine?
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine has a molecular weight of 418.58 g/mol, XLogP of 7.35, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54806056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).