2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine

C38H56N2O2 — CID 19885129

IUPAC2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
SMILESCCCCCCCOc1ccc(CC(CN)c2ccc(C(CN)Cc3ccc(OCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H56N2O2/c1-3-5-7-9-11-25-41-37-21-13-31(14-22-37)27-35(29-39)33-17-19-34(20-18-33)36(30-40)28-32-15-23-38(24-16-32)42-26-12-10-8-6-4-2/h13-24,35-36H,3-12,25-30,39-40H2,1-2H3
InChIKeyITIFVHXWKLXFLR-UHFFFAOYSA-N
MW572.88 g/mol
LogP8.95
Rot. Bonds22

About 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine

2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine (PubChem CID 19885129) has the molecular formula C38H56N2O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
PubChem CID19885129
Molecular FormulaC38H56N2O2
Molecular Weight572.88 g/mol
Exact Mass572.43
IUPAC Name2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
SMILESCCCCCCCOc1ccc(CC(CN)c2ccc(C(CN)Cc3ccc(OCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H56N2O2/c1-3-5-7-9-11-25-41-37-21-13-31(14-22-37)27-35(29-39)33-17-19-34(20-18-33)36(30-40)28-32-15-23-38(24-16-32)42-26-12-10-8-6-4-2/h13-24,35-36H,3-12,25-30,39-40H2,1-2H3
InChIKeyITIFVHXWKLXFLR-UHFFFAOYSA-N
XLogP8.95
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 58.95
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

3-(4-hexoxyphenyl)-2-naphthalen-2-ylpropan-1-amine
CID 19885262
2-(3-ethoxyphenyl)-3-(4-pentoxyphenyl)propan-1-amine
CID 83973282
2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
CID 83975523
2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
CID 112539034
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
(4-decoxyphenyl)methanamine
CID 55187501
4-(4-hexoxyphenyl)heptan-1-amine
CID 83932661
2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine
CID 83932541
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011
4-[2-(4-hexoxyphenyl)propyl]phenol
CID 174617402

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine?
The IUPAC name of 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine (CID 19885129) is 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine.
What is the SMILES notation for 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine?
The canonical SMILES for 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine is CCCCCCCOc1ccc(CC(CN)c2ccc(C(CN)Cc3ccc(OCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine?
The InChIKey is ITIFVHXWKLXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O2/c1-3-5-7-9-11-25-41-37-21-13-31(14-22-37)27-35(29-39)33-17-19-34(20-18-33)36(30-40)28-32-15-23-38(24-16-32)42-26-12-10-8-6-4-2/h13-24,35-36H,3-12,25-30,39-40H2,1-2H3.
What are the key properties of 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine?
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine has a molecular weight of 572.88 g/mol, XLogP of 8.95, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine is sourced from PubChem (CID 19885129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).