3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine

C14H21Cl2NO — CID 17207813

IUPAC3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H21Cl2NO/c1-2-3-8-18-9-4-7-17-11-12-5-6-13(15)14(16)10-12/h5-6,10,17H,2-4,7-9,11H2,1H3
InChIKeyQEJPPCRDUNUYOI-UHFFFAOYSA-N
MW290.23 g/mol
LogP4.29
Rot. Bonds9

About 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine

3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine (PubChem CID 17207813) has the molecular formula C14H21Cl2NO and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
PubChem CID17207813
Molecular FormulaC14H21Cl2NO
Molecular Weight290.23 g/mol
Exact Mass289.10
IUPAC Name3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H21Cl2NO/c1-2-3-8-18-9-4-7-17-11-12-5-6-13(15)14(16)10-12/h5-6,10,17H,2-4,7-9,11H2,1H3
InChIKeyQEJPPCRDUNUYOI-UHFFFAOYSA-N
XLogP4.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 54.29
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-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
CID 135305476
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4719413
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 106306268
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine (CID 17207813) is 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine is CCCCOCCCNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is QEJPPCRDUNUYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO/c1-2-3-8-18-9-4-7-17-11-12-5-6-13(15)14(16)10-12/h5-6,10,17H,2-4,7-9,11H2,1H3.
What are the key properties of 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine?
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 290.23 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 17207813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).