(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine

C13H19Cl2NO — CID 2182170

IUPAC(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
SMILESCC[C@H](C)NCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NO/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNKFFSZDJFBWGNX-JTQLQIEISA-N
MW276.21 g/mol
LogP4.15
Rot. Bonds7

About (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine

(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine (PubChem CID 2182170) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
PubChem CID2182170
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
SMILESCC[C@H](C)NCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NO/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNKFFSZDJFBWGNX-JTQLQIEISA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
CID 2934611
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]butan-2-amine
CID 2935622
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
CID 2935333
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
(2R)-N-[3-(4-chloronaphthalen-1-yl)oxypropyl]butan-2-amine
CID 2181440
(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
CID 2183230
4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55077833
(2R)-N-[3-(2-bromophenoxy)propyl]butan-2-amine
CID 2182681
1,4-dichloro-2-(3-ethoxypropoxy)benzene
CID 79005556
2-[3-(2,5-dichlorophenoxy)propylamino]ethanol
CID 2865584
(2S)-N-[3-(2-propan-2-yloxyphenoxy)propyl]butan-2-amine
CID 2181189

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine?
The IUPAC name of (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine (CID 2182170) is (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine?
The canonical SMILES for (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine is CC[C@H](C)NCCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine?
The InChIKey is NKFFSZDJFBWGNX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine?
(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine has a molecular weight of 276.21 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine is sourced from PubChem (CID 2182170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).