1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine

C16H26ClNO3 — CID 103411518

IUPAC1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1OCCCOCCOC
InChIInChI=1S/C16H26ClNO3/c1-3-15(18)12-13-11-14(17)5-6-16(13)21-8-4-7-20-10-9-19-2/h5-6,11,15H,3-4,7-10,12,18H2,1-2H3
InChIKeyAHEMQCTWDJKTPR-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.05
Rot. Bonds11

About 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine

1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine (PubChem CID 103411518) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine
PubChem CID103411518
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1OCCCOCCOC
InChIInChI=1S/C16H26ClNO3/c1-3-15(18)12-13-11-14(17)5-6-16(13)21-8-4-7-20-10-9-19-2/h5-6,11,15H,3-4,7-10,12,18H2,1-2H3
InChIKeyAHEMQCTWDJKTPR-UHFFFAOYSA-N
XLogP3.05
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine
CID 107701721
2-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103411486
1-[5-chloro-2-(3-methylbutoxy)phenyl]butan-2-amine
CID 63421655
1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]butan-2-amine
CID 54929442
1-[2-(4-methoxybutoxy)-5-methylphenyl]butan-2-amine
CID 104648841
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103176787
1-[2-[(E)-but-2-enoxy]-5-chlorophenyl]butan-2-amine
CID 54929309
1-[5-chloro-2-(4-chloro-2-methylphenoxy)phenyl]butan-2-amine
CID 114862972
N-[[5-chloro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 103177541
1-[5-chloro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]butan-2-amine
CID 103136586
2-[2-(2-aminobutyl)-4-chlorophenoxy]-N-butan-2-ylacetamide
CID 60908333
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]propan-2-amine
CID 107693186

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine (CID 103411518) is 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine is CCC(N)Cc1cc(Cl)ccc1OCCCOCCOC.
What is the InChIKey of 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine?
The InChIKey is AHEMQCTWDJKTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-3-15(18)12-13-11-14(17)5-6-16(13)21-8-4-7-20-10-9-19-2/h5-6,11,15H,3-4,7-10,12,18H2,1-2H3.
What are the key properties of 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine?
1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine has a molecular weight of 315.84 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine is sourced from PubChem (CID 103411518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).