[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine

C17H26BrN3 — CID 102813941

IUPAC[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
SMILESNCc1cc(Br)cc(N2CCC(CN3CCCC3)CC2)c1
InChIInChI=1S/C17H26BrN3/c18-16-9-15(12-19)10-17(11-16)21-7-3-14(4-8-21)13-20-5-1-2-6-20/h9-11,14H,1-8,12-13,19H2
InChIKeyYPIIPTQYKLSXKO-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.22
Rot. Bonds4

About [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine

[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine (PubChem CID 102813941) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
PubChem CID102813941
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
SMILESNCc1cc(Br)cc(N2CCC(CN3CCCC3)CC2)c1
InChIInChI=1S/C17H26BrN3/c18-16-9-15(12-19)10-17(11-16)21-7-3-14(4-8-21)13-20-5-1-2-6-20/h9-11,14H,1-8,12-13,19H2
InChIKeyYPIIPTQYKLSXKO-UHFFFAOYSA-N
XLogP3.22
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine?
The IUPAC name of [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine (CID 102813941) is [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine?
The canonical SMILES for [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine is NCc1cc(Br)cc(N2CCC(CN3CCCC3)CC2)c1.
What is the InChIKey of [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine?
The InChIKey is YPIIPTQYKLSXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c18-16-9-15(12-19)10-17(11-16)21-7-3-14(4-8-21)13-20-5-1-2-6-20/h9-11,14H,1-8,12-13,19H2.
What are the key properties of [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine?
[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine has a molecular weight of 352.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine is sourced from PubChem (CID 102813941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).