N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine

C25H38N2O2 — CID 54808048

IUPACN'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCCCOc1cccc(NCCNCc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C25H38N2O2/c1-4-5-6-7-8-18-28-25-11-9-10-23(19-25)27-17-16-26-20-22-12-14-24(15-13-22)29-21(2)3/h9-15,19,21,26-27H,4-8,16-18,20H2,1-3H3
InChIKeyLBWBXWMMJIQNFB-UHFFFAOYSA-N
MW398.59 g/mol
LogP6.02
Rot. Bonds15

About N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine

N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine (PubChem CID 54808048) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
PubChem CID54808048
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC NameN'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCCCOc1cccc(NCCNCc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C25H38N2O2/c1-4-5-6-7-8-18-28-25-11-9-10-23(19-25)27-17-16-26-20-22-12-14-24(15-13-22)29-21(2)3/h9-15,19,21,26-27H,4-8,16-18,20H2,1-3H3
InChIKeyLBWBXWMMJIQNFB-UHFFFAOYSA-N
XLogP6.02
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.02
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-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
N'-[3-(2-methylpropoxy)phenyl]-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54808556
N-[(3-heptoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 54848590
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N'-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54806264
3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 54802418
3-butoxy-N-octylaniline
CID 54800685
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056
N'-(4-heptoxyphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54808448
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-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine (CID 54808048) is N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine is CCCCCCCOc1cccc(NCCNCc2ccc(OC(C)C)cc2)c1.
What is the InChIKey of N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine?
The InChIKey is LBWBXWMMJIQNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-4-5-6-7-8-18-28-25-11-9-10-23(19-25)27-17-16-26-20-22-12-14-24(15-13-22)29-21(2)3/h9-15,19,21,26-27H,4-8,16-18,20H2,1-3H3.
What are the key properties of N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine?
N'-(3-heptoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine has a molecular weight of 398.59 g/mol, XLogP of 6.02, 15 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-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 54808048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).