1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine

C28H35ClN2O — CID 68773523

IUPAC1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine
SMILESCC(C)CC(NCCCc1ccccc1)C(N)Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H35ClN2O/c1-21(2)18-28(31-17-7-11-22-8-4-3-5-9-22)27(30)20-23-10-6-12-26(19-23)32-25-15-13-24(29)14-16-25/h3-6,8-10,12-16,19,21,27-28,31H,7,11,17-18,20,30H2,1-2H3
InChIKeyGCCGPEMOAADEOQ-UHFFFAOYSA-N
MW451.05 g/mol
LogP6.64
Rot. Bonds12

About 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine

1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine (PubChem CID 68773523) has the molecular formula C28H35ClN2O and a molecular weight of 451.05 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine
PubChem CID68773523
Molecular FormulaC28H35ClN2O
Molecular Weight451.05 g/mol
Exact Mass450.24
IUPAC Name1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine
SMILESCC(C)CC(NCCCc1ccccc1)C(N)Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H35ClN2O/c1-21(2)18-28(31-17-7-11-22-8-4-3-5-9-22)27(30)20-23-10-6-12-26(19-23)32-25-15-13-24(29)14-16-25/h3-6,8-10,12-16,19,21,27-28,31H,7,11,17-18,20,30H2,1-2H3
InChIKeyGCCGPEMOAADEOQ-UHFFFAOYSA-N
XLogP6.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.05
LogP ≤ 56.64
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

O-[3-[3-(4-chlorophenoxy)phenyl]propyl]hydroxylamine
CID 70328093
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
4-[3-(2-aminopropyl)phenoxy]aniline
CID 116996628
6-[3-(4-chlorophenoxy)phenyl]hexan-3-ylphosphane
CID 91091253
1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
CID 150736964
1-[4-[4-(4-chlorophenoxy)phenoxy]phenyl]propan-2-amine
CID 143625777
N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
CID 91935111
1-[4-(3-chlorophenoxy)phenyl]propan-2-amine
CID 63803972
5-(3-phenoxyphenyl)pentan-1-amine
CID 175525700
dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
CID 58062257
1-[3-(4-ethoxyphenoxy)phenyl]propan-2-amine
CID 63941952

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine?
The IUPAC name of 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine (CID 68773523) is 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine?
The canonical SMILES for 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine is CC(C)CC(NCCCc1ccccc1)C(N)Cc1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine?
The InChIKey is GCCGPEMOAADEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O/c1-21(2)18-28(31-17-7-11-22-8-4-3-5-9-22)27(30)20-23-10-6-12-26(19-23)32-25-15-13-24(29)14-16-25/h3-6,8-10,12-16,19,21,27-28,31H,7,11,17-18,20,30H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine?
1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine has a molecular weight of 451.05 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)phenyl]-5-methyl-3-N-(3-phenylpropyl)hexane-2,3-diamine is sourced from PubChem (CID 68773523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).