N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine

C18H29ClN2 — CID 104690830

IUPACN-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCCCC2CC)c(Cl)c1
InChIInChI=1S/C18H29ClN2/c1-3-11-20-14-15-9-10-18(17(19)13-15)21-12-7-5-6-8-16(21)4-2/h9-10,13,16,20H,3-8,11-12,14H2,1-2H3
InChIKeyTZLPGIOEKRNMMO-UHFFFAOYSA-N
MW308.90 g/mol
LogP5.00
Rot. Bonds6

About N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine

N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 104690830) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
PubChem CID104690830
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC NameN-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCCCC2CC)c(Cl)c1
InChIInChI=1S/C18H29ClN2/c1-3-11-20-14-15-9-10-18(17(19)13-15)21-12-7-5-6-8-16(21)4-2/h9-10,13,16,20H,3-8,11-12,14H2,1-2H3
InChIKeyTZLPGIOEKRNMMO-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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine
CID 82753054
N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 81149011
N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690803
N-[[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81152195
3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde
CID 104690433
[1-[2-methyl-4-(propylaminomethyl)phenyl]piperidin-2-yl]methanol
CID 62121881
1-[2-chloro-4-(ethylaminomethyl)phenyl]piperidine-2-carboxamide
CID 81148490
3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81148737
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
N-[[4-(2-ethylpiperidin-1-yl)-3-methoxyphenyl]methyl]ethanamine
CID 84754215
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
CID 104690188

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine (CID 104690830) is N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCCCCC2CC)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is TZLPGIOEKRNMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-3-11-20-14-15-9-10-18(17(19)13-15)21-12-7-5-6-8-16(21)4-2/h9-10,13,16,20H,3-8,11-12,14H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(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-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 104690830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).