N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine

C18H29ClN2 — CID 104690803

IUPACN-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1N1CCCCCC1CC
InChIInChI=1S/C18H29ClN2/c1-3-12-20-14-16-17(19)10-8-11-18(16)21-13-7-5-6-9-15(21)4-2/h8,10-11,15,20H,3-7,9,12-14H2,1-2H3
InChIKeyHLZSIYLDRMYBJU-UHFFFAOYSA-N
MW308.90 g/mol
LogP5.00
Rot. Bonds6

About N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine

N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 104690803) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
PubChem CID104690803
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC NameN-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1N1CCCCCC1CC
InChIInChI=1S/C18H29ClN2/c1-3-12-20-14-16-17(19)10-8-11-18(16)21-13-7-5-6-9-15(21)4-2/h8,10-11,15,20H,3-7,9,12-14H2,1-2H3
InChIKeyHLZSIYLDRMYBJU-UHFFFAOYSA-N
XLogP5.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 62888458
N-[[2-chloro-6-(2-propylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 83055662
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine
CID 107080748
N-[[2-chloro-6-(4-propylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 63550854
N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine
CID 102727329
[1-[3-chloro-2-(propylaminomethyl)phenyl]piperidin-3-yl]methanol
CID 43590515
N-[(2-chloro-6-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 43280316
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[[2-chloro-6-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43281049
2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 104690008
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine (CID 104690803) is N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1c(Cl)cccc1N1CCCCCC1CC.
What is the InChIKey of N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is HLZSIYLDRMYBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-3-12-20-14-16-17(19)10-8-11-18(16)21-13-7-5-6-9-15(21)4-2/h8,10-11,15,20H,3-7,9,12-14H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine?
N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 308.90 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 104690803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).