1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine

C31H41NO3 — CID 15533792

IUPAC1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine
SMILESNC(CCCOCc1ccccc1)(CCCOCc1ccccc1)CCCOCc1ccccc1
InChIInChI=1S/C31H41NO3/c32-31(19-10-22-33-25-28-13-4-1-5-14-28,20-11-23-34-26-29-15-6-2-7-16-29)21-12-24-35-27-30-17-8-3-9-18-30/h1-9,13-18H,10-12,19-27,32H2
InChIKeyAUQADNDIEPVUTK-UHFFFAOYSA-N
MW475.67 g/mol
LogP6.67
Rot. Bonds18

About 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine

1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine (PubChem CID 15533792) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine.

Molecular Properties

Compound Name1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine
PubChem CID15533792
Molecular FormulaC31H41NO3
Molecular Weight475.67 g/mol
Exact Mass475.31
IUPAC Name1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine
SMILESNC(CCCOCc1ccccc1)(CCCOCc1ccccc1)CCCOCc1ccccc1
InChIInChI=1S/C31H41NO3/c32-31(19-10-22-33-25-28-13-4-1-5-14-28,20-11-23-34-26-29-15-6-2-7-16-29)21-12-24-35-27-30-17-8-3-9-18-30/h1-9,13-18H,10-12,19-27,32H2
InChIKeyAUQADNDIEPVUTK-UHFFFAOYSA-N
XLogP6.67
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine?
The IUPAC name of 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine (CID 15533792) is 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine.
What is the SMILES notation for 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine?
The canonical SMILES for 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine is NC(CCCOCc1ccccc1)(CCCOCc1ccccc1)CCCOCc1ccccc1.
What is the InChIKey of 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine?
The InChIKey is AUQADNDIEPVUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO3/c32-31(19-10-22-33-25-28-13-4-1-5-14-28,20-11-23-34-26-29-15-6-2-7-16-29)21-12-24-35-27-30-17-8-3-9-18-30/h1-9,13-18H,10-12,19-27,32H2.
What are the key properties of 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine?
1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine has a molecular weight of 475.67 g/mol, XLogP of 6.67, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-amine is sourced from PubChem (CID 15533792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).