1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine

C17H27ClN2O — CID 114322152

IUPAC1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1OCCCN1CCCC1
InChIInChI=1S/C17H27ClN2O/c1-2-14(19)13-15-16(18)7-5-8-17(15)21-12-6-11-20-9-3-4-10-20/h5,7-8,14H,2-4,6,9-13,19H2,1H3
InChIKeyIGHYDGHDOSBHED-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.48
Rot. Bonds8

About 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine

1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine (PubChem CID 114322152) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
PubChem CID114322152
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1OCCCN1CCCC1
InChIInChI=1S/C17H27ClN2O/c1-2-14(19)13-15-16(18)7-5-8-17(15)21-12-6-11-20-9-3-4-10-20/h5,7-8,14H,2-4,6,9-13,19H2,1H3
InChIKeyIGHYDGHDOSBHED-UHFFFAOYSA-N
XLogP3.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.48
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

[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 113276578
1-(2-chloro-6-ethoxyphenyl)butan-2-amine
CID 114322005
N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 114319064
1-[2-chloro-6-(cyclohexylmethoxy)phenyl]butan-2-amine
CID 114322036
1-[2-chloro-6-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 114321969
1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine
CID 116617169
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
3-[2-(2-aminobutyl)-3-chlorophenoxy]-N-methylpropanamide
CID 114322156
1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine
CID 113277161
N-[[2-chloro-6-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 114319127
1-[2-chloro-6-[(3-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 114321998
1-[2-chloro-6-(2-fluorophenoxy)phenyl]butan-2-amine
CID 63817705

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine (CID 114322152) is 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine is CCC(N)Cc1c(Cl)cccc1OCCCN1CCCC1.
What is the InChIKey of 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine?
The InChIKey is IGHYDGHDOSBHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-2-14(19)13-15-16(18)7-5-8-17(15)21-12-6-11-20-9-3-4-10-20/h5,7-8,14H,2-4,6,9-13,19H2,1H3.
What are the key properties of 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine?
1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine has a molecular weight of 310.87 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine is sourced from PubChem (CID 114322152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).