N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine

C30H50N2O2 — CID 19771570

IUPACN-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine
SMILESCCCOc1ccc(C(N/C2=N/CCCCCCCCCCC2)C2CCCC2)c(OCCC)c1
InChIInChI=1S/C30H50N2O2/c1-3-22-33-26-19-20-27(28(24-26)34-23-4-2)30(25-16-13-14-17-25)32-29-18-12-10-8-6-5-7-9-11-15-21-31-29/h19-20,24-25,30H,3-18,21-23H2,1-2H3,(H,31,32)
InChIKeyMXWRWICZNZXICI-UHFFFAOYSA-N
MW470.74 g/mol
LogP8.40
Rot. Bonds9

About N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine

N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine (PubChem CID 19771570) has the molecular formula C30H50N2O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine.

Molecular Properties

Compound NameN-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine
PubChem CID19771570
Molecular FormulaC30H50N2O2
Molecular Weight470.74 g/mol
Exact Mass470.39
IUPAC NameN-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine
SMILESCCCOc1ccc(C(N/C2=N/CCCCCCCCCCC2)C2CCCC2)c(OCCC)c1
InChIInChI=1S/C30H50N2O2/c1-3-22-33-26-19-20-27(28(24-26)34-23-4-2)30(25-16-13-14-17-25)32-29-18-12-10-8-6-5-7-9-11-15-21-31-29/h19-20,24-25,30H,3-18,21-23H2,1-2H3,(H,31,32)
InChIKeyMXWRWICZNZXICI-UHFFFAOYSA-N
XLogP8.40
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-cyclobutyl-2-methyl-4-propoxyaniline
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CID 104658059
1-(2-cycloheptyloxy-4-propoxyphenyl)-N-methylmethanamine
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N-[cyclobutyl-(3-propoxyphenyl)methyl]propan-1-amine
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N-[(4-chloro-2-methoxyphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981230
2-cycloheptyl-1-(4-propoxyphenyl)ethanamine
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N-cyclohexyl-4-propoxybenzamide
CID 4938429

Frequently Asked Questions

What is the IUPAC name of N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine?
The IUPAC name of N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine (CID 19771570) is N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine.
What is the SMILES notation for N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine?
The canonical SMILES for N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine is CCCOc1ccc(C(N/C2=N/CCCCCCCCCCC2)C2CCCC2)c(OCCC)c1.
What is the InChIKey of N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine?
The InChIKey is MXWRWICZNZXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O2/c1-3-22-33-26-19-20-27(28(24-26)34-23-4-2)30(25-16-13-14-17-25)32-29-18-12-10-8-6-5-7-9-11-15-21-31-29/h19-20,24-25,30H,3-18,21-23H2,1-2H3,(H,31,32).
What are the key properties of N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine?
N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine has a molecular weight of 470.74 g/mol, XLogP of 8.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine is sourced from PubChem (CID 19771570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).