4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine

C18H22ClNO — CID 70587646

IUPAC4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO/c1-20(2)14-4-3-5-15-6-10-17(11-7-15)21-18-12-8-16(19)9-13-18/h6-13H,3-5,14H2,1-2H3
InChIKeyKNGCRLFBACKGME-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.02
Rot. Bonds7

About 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine

4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine (PubChem CID 70587646) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine
PubChem CID70587646
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO/c1-20(2)14-4-3-5-15-6-10-17(11-7-15)21-18-12-8-16(19)9-13-18/h6-13H,3-5,14H2,1-2H3
InChIKeyKNGCRLFBACKGME-UHFFFAOYSA-N
XLogP5.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 70586512
3-[4-(2,4-dichlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 170865611
3-[4-(4-chlorophenyl)phenyl]-N,N-dimethylpropan-1-amine
CID 10757306
N,N-dimethyl-3-(4-pyridin-3-yloxyphenyl)propan-1-amine
CID 170865971
3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 44534297
N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate
CID 173447958
13-(3,4-dichlorophenyl)-N,N-dimethyltridecan-1-amine
CID 53446484
N,N-dimethyl-3-(4-trimethylsilyloxyphenyl)propan-1-amine
CID 170865655
4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine
CID 70586336
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine (CID 70587646) is 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine is CN(C)CCCCc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine?
The InChIKey is KNGCRLFBACKGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-20(2)14-4-3-5-15-6-10-17(11-7-15)21-18-12-8-16(19)9-13-18/h6-13H,3-5,14H2,1-2H3.
What are the key properties of 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine?
4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 70587646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).