1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine

C16H26ClNO — CID 107561908

IUPAC1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine
SMILESCCCNC(CCOCCC)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H26ClNO/c1-4-9-18-16(8-11-19-10-5-2)14-7-6-13(3)15(17)12-14/h6-7,12,16,18H,4-5,8-11H2,1-3H3
InChIKeyUNBGIHURJPZIDI-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.51
Rot. Bonds9

About 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine

1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine (PubChem CID 107561908) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine
PubChem CID107561908
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine
SMILESCCCNC(CCOCCC)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H26ClNO/c1-4-9-18-16(8-11-19-10-5-2)14-7-6-13(3)15(17)12-14/h6-7,12,16,18H,4-5,8-11H2,1-3H3
InChIKeyUNBGIHURJPZIDI-UHFFFAOYSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.51
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

1-(4-propan-2-ylphenyl)-3-propoxy-N-propylpropan-1-amine
CID 105144826
1-(4-fluorophenyl)-3-propoxy-N-propylpropan-1-amine
CID 105088079
1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 107560280
1-(4-ethoxyphenyl)-3-propoxy-N-propylpropan-1-amine
CID 105140802
N-[1-(3-chloro-4-methylphenyl)-2-phenylethyl]propan-1-amine
CID 63527074
1-(4-chloro-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054934
1-(3-chloro-4-methylphenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860699
1-(2,3-dichlorophenyl)-3-propoxy-N-propylpropan-1-amine
CID 105141825
1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine
CID 115833499
1-(3,4-dimethylphenyl)-4-ethoxy-N-propylbutan-1-amine
CID 105140388
N-[1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethyl]propan-1-amine
CID 63526752
N-[1-(3-chloro-4-methylphenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 107561577

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine (CID 107561908) is 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine is CCCNC(CCOCCC)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine?
The InChIKey is UNBGIHURJPZIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-4-9-18-16(8-11-19-10-5-2)14-7-6-13(3)15(17)12-14/h6-7,12,16,18H,4-5,8-11H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine?
1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine is sourced from PubChem (CID 107561908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).