N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine

C18H29BrN2 — CID 104813948

IUPACN-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine
SMILESCCC1CCC(CNC(C)C)C(Cc2cncc(Br)c2)C1
InChIInChI=1S/C18H29BrN2/c1-4-14-5-6-16(11-21-13(2)3)17(7-14)8-15-9-18(19)12-20-10-15/h9-10,12-14,16-17,21H,4-8,11H2,1-3H3
InChIKeySMLXGGRLQIXHOM-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.83
Rot. Bonds6

About N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine

N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine (PubChem CID 104813948) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine
PubChem CID104813948
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC NameN-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine
SMILESCCC1CCC(CNC(C)C)C(Cc2cncc(Br)c2)C1
InChIInChI=1S/C18H29BrN2/c1-4-14-5-6-16(11-21-13(2)3)17(7-14)8-15-9-18(19)12-20-10-15/h9-10,12-14,16-17,21H,4-8,11H2,1-3H3
InChIKeySMLXGGRLQIXHOM-UHFFFAOYSA-N
XLogP4.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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 N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine (CID 104813948) is N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine is CCC1CCC(CNC(C)C)C(Cc2cncc(Br)c2)C1.
What is the InChIKey of N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine?
The InChIKey is SMLXGGRLQIXHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-4-14-5-6-16(11-21-13(2)3)17(7-14)8-15-9-18(19)12-20-10-15/h9-10,12-14,16-17,21H,4-8,11H2,1-3H3.
What are the key properties of N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine?
N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine has a molecular weight of 353.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 104813948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).