1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane

C16H31N3 — CID 120899609

IUPAC1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane
SMILESCC1(CN2CCCCC(N3CCCC3)C2)CCNC1
InChIInChI=1S/C16H31N3/c1-16(7-8-17-13-16)14-18-9-3-2-6-15(12-18)19-10-4-5-11-19/h15,17H,2-14H2,1H3
InChIKeySJQJWVYATKFZIX-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.94
Rot. Bonds3

About 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane

1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane (PubChem CID 120899609) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane.

Molecular Properties

Compound Name1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane
PubChem CID120899609
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane
SMILESCC1(CN2CCCCC(N3CCCC3)C2)CCNC1
InChIInChI=1S/C16H31N3/c1-16(7-8-17-13-16)14-18-9-3-2-6-15(12-18)19-10-4-5-11-19/h15,17H,2-14H2,1H3
InChIKeySJQJWVYATKFZIX-UHFFFAOYSA-N
XLogP1.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane?
The IUPAC name of 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane (CID 120899609) is 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane.
What is the SMILES notation for 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane?
The canonical SMILES for 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane is CC1(CN2CCCCC(N3CCCC3)C2)CCNC1.
What is the InChIKey of 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane?
The InChIKey is SJQJWVYATKFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-16(7-8-17-13-16)14-18-9-3-2-6-15(12-18)19-10-4-5-11-19/h15,17H,2-14H2,1H3.
What are the key properties of 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane?
1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane has a molecular weight of 265.44 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylpyrrolidin-3-yl)methyl]-3-pyrrolidin-1-ylazepane is sourced from PubChem (CID 120899609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).