1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine

C16H26ClNO3 — CID 103401321

IUPAC1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine
SMILESCCC(N)C(OCCCOCCOC)c1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO3/c1-3-15(18)16(13-5-7-14(17)8-6-13)21-10-4-9-20-12-11-19-2/h5-8,15-16H,3-4,9-12,18H2,1-2H3
InChIKeyPPYXGMRXQMLDTJ-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.19
Rot. Bonds11

About 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine

1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine (PubChem CID 103401321) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine
PubChem CID103401321
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine
SMILESCCC(N)C(OCCCOCCOC)c1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO3/c1-3-15(18)16(13-5-7-14(17)8-6-13)21-10-4-9-20-12-11-19-2/h5-8,15-16H,3-4,9-12,18H2,1-2H3
InChIKeyPPYXGMRXQMLDTJ-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine
CID 55015747
2-(4-chlorophenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanamine
CID 103176974
1-(4-fluorophenyl)-1-[3-(2-methoxyethoxy)propoxy]propan-2-amine
CID 103401203
1-(4-methylphenyl)-1-(2-propoxyethoxy)butan-2-amine
CID 55233645
1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine
CID 103411518
1-(4-methoxyphenyl)-1-propoxybutan-2-amine
CID 55016107
1-(4-chlorophenyl)-1-cycloheptyloxybutan-2-amine
CID 63461230
1-(4-fluorophenyl)-1-(4-methylpentoxy)butan-2-amine
CID 55015028
1-(4-chlorophenyl)-1-cyclohexyloxybutan-2-amine
CID 55014714
1-(4-chlorophenyl)-1-(furan-2-ylmethoxy)butan-2-amine
CID 55014860
(1S)-1-[4-[2-(3-methoxypropoxy)ethoxy]phenyl]propan-1-amine
CID 103177829
1-[3-(2-methoxyethoxy)propoxy]-1-(3-methylphenyl)propan-2-amine
CID 103401421

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine (CID 103401321) is 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine is CCC(N)C(OCCCOCCOC)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine?
The InChIKey is PPYXGMRXQMLDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-3-15(18)16(13-5-7-14(17)8-6-13)21-10-4-9-20-12-11-19-2/h5-8,15-16H,3-4,9-12,18H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine?
1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine has a molecular weight of 315.84 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine is sourced from PubChem (CID 103401321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).