4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine

C14H21Cl2NO — CID 55077833

IUPAC4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H21Cl2NO/c1-11(2)10-17-7-3-4-8-18-14-9-12(15)5-6-13(14)16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyPMMHIRAWYIABGP-UHFFFAOYSA-N
MW290.23 g/mol
LogP4.40
Rot. Bonds8

About 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine

4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine (PubChem CID 55077833) has the molecular formula C14H21Cl2NO and a molecular weight of 290.23 g/mol. Its IUPAC name is 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine
PubChem CID55077833
Molecular FormulaC14H21Cl2NO
Molecular Weight290.23 g/mol
Exact Mass289.10
IUPAC Name4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H21Cl2NO/c1-11(2)10-17-7-3-4-8-18-14-9-12(15)5-6-13(14)16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyPMMHIRAWYIABGP-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 54.40
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-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
CID 55211278
2-[3-(2,5-dichlorophenoxy)propylamino]ethanol
CID 2865584
N-[3-(2,5-dichlorophenyl)propyl]-2-methylpropan-1-amine
CID 64504930
(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2182170
6-(3-chloro-2-fluorophenoxy)-N-(2-methylpropyl)hexan-1-amine
CID 116690384
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55221312
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114866777
N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63486010
1,4-dichloro-2-(3-ethoxypropoxy)benzene
CID 79005556
3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
CID 63505403

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine (CID 55077833) is 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is PMMHIRAWYIABGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO/c1-11(2)10-17-7-3-4-8-18-14-9-12(15)5-6-13(14)16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine?
4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 290.23 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 55077833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).