N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine

C16H25ClN2O — CID 114851804

IUPACN-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCC(COC)C1
InChIInChI=1S/C16H25ClN2O/c1-3-7-18-10-14-9-15(17)4-5-16(14)19-8-6-13(11-19)12-20-2/h4-5,9,13,18H,3,6-8,10-12H2,1-2H3
InChIKeyYBIRWNCMDUZFIT-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.31
Rot. Bonds7

About N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine

N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine (PubChem CID 114851804) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
PubChem CID114851804
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC NameN-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCC(COC)C1
InChIInChI=1S/C16H25ClN2O/c1-3-7-18-10-14-9-15(17)4-5-16(14)19-8-6-13(11-19)12-20-2/h4-5,9,13,18H,3,6-8,10-12H2,1-2H3
InChIKeyYBIRWNCMDUZFIT-UHFFFAOYSA-N
XLogP3.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851547
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-2-amine
CID 114851794
N-[[5-chloro-2-(3-propylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 114853511
1-[5-chloro-2-(3-ethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
CID 114853468
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[4-chloro-2-(3-ethylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114853476
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
CID 114850831
[5-chloro-2-[3-(methoxymethyl)piperidin-1-yl]phenyl]methanamine
CID 106585917
N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 64597384
1-[4-chloro-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]-N-methylmethanamine
CID 114851558
N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 114851900

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine (CID 114851804) is N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1N1CCC(COC)C1.
What is the InChIKey of N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine?
The InChIKey is YBIRWNCMDUZFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-3-7-18-10-14-9-15(17)4-5-16(14)19-8-6-13(11-19)12-20-2/h4-5,9,13,18H,3,6-8,10-12H2,1-2H3.
What are the key properties of N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine has a molecular weight of 296.84 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114851804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).