1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine

C18H29BrN2 — CID 104810634

IUPAC1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine
SMILESCNCC1(Cc2cncc(Br)c2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H29BrN2/c1-17(2,3)15-5-7-18(8-6-15,13-20-4)10-14-9-16(19)12-21-11-14/h9,11-12,15,20H,5-8,10,13H2,1-4H3
InChIKeyNFRAFWNEJKMDJX-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.83
Rot. Bonds4

About 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine

1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine (PubChem CID 104810634) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine
PubChem CID104810634
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine
SMILESCNCC1(Cc2cncc(Br)c2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H29BrN2/c1-17(2,3)15-5-7-18(8-6-15,13-20-4)10-14-9-16(19)12-21-11-14/h9,11-12,15,20H,5-8,10,13H2,1-4H3
InChIKeyNFRAFWNEJKMDJX-UHFFFAOYSA-N
XLogP4.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine (CID 104810634) is 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine is CNCC1(Cc2cncc(Br)c2)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine?
The InChIKey is NFRAFWNEJKMDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-17(2,3)15-5-7-18(8-6-15,13-20-4)10-14-9-16(19)12-21-11-14/h9,11-12,15,20H,5-8,10,13H2,1-4H3.
What are the key properties of 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine?
1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine has a molecular weight of 353.35 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-3-pyridinyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 104810634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).