1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine

C18H29BrN2 — CID 104810592

IUPAC1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine
SMILESCCCCC1CCC(CNC)(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C18H29BrN2/c1-3-4-5-15-8-10-18(11-9-15,14-20-2)12-17-7-6-16(19)13-21-17/h6-7,13,15,20H,3-5,8-12,14H2,1-2H3
InChIKeyZALDPLMODZHUJJ-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.97
Rot. Bonds7

About 1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine

1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine (PubChem CID 104810592) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine
PubChem CID104810592
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine
SMILESCCCCC1CCC(CNC)(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C18H29BrN2/c1-3-4-5-15-8-10-18(11-9-15,14-20-2)12-17-7-6-16(19)13-21-17/h6-7,13,15,20H,3-5,8-12,14H2,1-2H3
InChIKeyZALDPLMODZHUJJ-UHFFFAOYSA-N
XLogP4.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.97
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-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine (CID 104810592) is 1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine is CCCCC1CCC(CNC)(Cc2ccc(Br)cn2)CC1.
What is the InChIKey of 1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine?
The InChIKey is ZALDPLMODZHUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-3-4-5-15-8-10-18(11-9-15,14-20-2)12-17-7-6-16(19)13-21-17/h6-7,13,15,20H,3-5,8-12,14H2,1-2H3.
What are the key properties of 1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine?
1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine has a molecular weight of 353.35 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-pyridinyl)methyl]-4-butylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 104810592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).