N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine

C21H43NO — CID 123243302

IUPACN-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine
SMILESCCCCN(CCC)C1CCC(CCC)CC(OC)CCC1C
InChIInChI=1S/C21H43NO/c1-6-9-16-22(15-8-3)21-14-12-19(10-7-2)17-20(23-5)13-11-18(21)4/h18-21H,6-17H2,1-5H3
InChIKeyDUAYHLQZZCOHST-UHFFFAOYSA-N
MW325.58 g/mol
LogP5.90
Rot. Bonds9

About N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine

N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine (PubChem CID 123243302) has the molecular formula C21H43NO and a molecular weight of 325.58 g/mol. Its IUPAC name is N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine.

Molecular Properties

Compound NameN-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine
PubChem CID123243302
Molecular FormulaC21H43NO
Molecular Weight325.58 g/mol
Exact Mass325.33
IUPAC NameN-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine
SMILESCCCCN(CCC)C1CCC(CCC)CC(OC)CCC1C
InChIInChI=1S/C21H43NO/c1-6-9-16-22(15-8-3)21-14-12-19(10-7-2)17-20(23-5)13-11-18(21)4/h18-21H,6-17H2,1-5H3
InChIKeyDUAYHLQZZCOHST-UHFFFAOYSA-N
XLogP5.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine?
The IUPAC name of N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine (CID 123243302) is N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine.
What is the SMILES notation for N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine?
The canonical SMILES for N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine is CCCCN(CCC)C1CCC(CCC)CC(OC)CCC1C.
What is the InChIKey of N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine?
The InChIKey is DUAYHLQZZCOHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO/c1-6-9-16-22(15-8-3)21-14-12-19(10-7-2)17-20(23-5)13-11-18(21)4/h18-21H,6-17H2,1-5H3.
What are the key properties of N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine?
N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine has a molecular weight of 325.58 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methoxy-2-methyl-N,7-dipropylcyclononan-1-amine is sourced from PubChem (CID 123243302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).