1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine

C16H17Cl2NO — CID 84752996

IUPAC1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine
SMILESNC(CCCOc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO/c17-12-8-9-14(15(18)11-12)16(19)7-4-10-20-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,19H2
InChIKeyLQCPECHIMCFDEV-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.85
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine

1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine (PubChem CID 84752996) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine
PubChem CID84752996
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC Name1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine
SMILESNC(CCCOc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO/c17-12-8-9-14(15(18)11-12)16(19)7-4-10-20-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,19H2
InChIKeyLQCPECHIMCFDEV-UHFFFAOYSA-N
XLogP4.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.85
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

(1S)-1-(2,4-dichlorophenyl)-3-fluoropropan-1-amine
CID 131303992
(1R)-1-(2,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171212529
(1S)-1-(4-chlorophenyl)-3-phenoxypropan-1-amine
CID 51889884
(4S)-4-amino-4-(2,4-dichlorophenyl)butan-1-ol;hydrochloride
CID 171232170
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
(1S)-1-(2,4-dichlorophenyl)butan-1-amine;hydrochloride
CID 171232141
(1R)-1-(2,4-dichlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171212560
6-amino-6-(2,4-dichlorophenyl)hexanamide
CID 61271207
1-(2,4-dichlorophenyl)-4-phenoxybutan-2-ol
CID 62620850
1-(2-chlorophenyl)-3-(3-methylphenoxy)propan-1-amine
CID 105099504
1-[[2-amino-2-(2,4-dichlorophenyl)ethyl]amino]-1-phenoxypropan-2-ol
CID 175391074
methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate
CID 125465726

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine (CID 84752996) is 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine is NC(CCCOc1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine?
The InChIKey is LQCPECHIMCFDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO/c17-12-8-9-14(15(18)11-12)16(19)7-4-10-20-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,19H2.
What are the key properties of 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine?
1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine has a molecular weight of 310.22 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine is sourced from PubChem (CID 84752996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).