2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine

C16H26ClNO — CID 62515777

IUPAC2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine
SMILESCCCNCC(CCOCC)Cc1cccc(Cl)c1
InChIInChI=1S/C16H26ClNO/c1-3-9-18-13-15(8-10-19-4-2)11-14-6-5-7-16(17)12-14/h5-7,12,15,18H,3-4,8-11,13H2,1-2H3
InChIKeyYTALZMVUSBNKBS-UHFFFAOYSA-N
MW283.84 g/mol
LogP3.92
Rot. Bonds10

About 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine

2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine (PubChem CID 62515777) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine
PubChem CID62515777
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine
SMILESCCCNCC(CCOCC)Cc1cccc(Cl)c1
InChIInChI=1S/C16H26ClNO/c1-3-9-18-13-15(8-10-19-4-2)11-14-6-5-7-16(17)12-14/h5-7,12,15,18H,3-4,8-11,13H2,1-2H3
InChIKeyYTALZMVUSBNKBS-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 53.92
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

2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456686
2-[(3-chlorophenyl)methyl]-5-ethoxy-N-(2-methoxyethyl)pentan-1-amine
CID 65178041
2-[(3-chlorophenyl)methyl]-3-(5-chlorothiophen-2-yl)-N-propylpropan-1-amine
CID 63522811
1-(3-chlorophenyl)-5-ethoxy-N-propylpentan-2-amine
CID 105086143
4-(3-chlorophenyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 81015822
2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine
CID 63504029
2-[(3-chlorophenyl)methyl]-N-ethyl-5-methoxypentan-1-amine
CID 62514731
4-ethoxy-N-ethyl-2-[(3-methoxyphenyl)methyl]butan-1-amine
CID 55210216
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine
CID 106456688
2-[(3-chlorophenyl)methyl]-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62516119
N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine
CID 115584497
4-ethoxy-N-methyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62514359

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine (CID 62515777) is 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine is CCCNCC(CCOCC)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine?
The InChIKey is YTALZMVUSBNKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-3-9-18-13-15(8-10-19-4-2)11-14-6-5-7-16(17)12-14/h5-7,12,15,18H,3-4,8-11,13H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine?
2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine is sourced from PubChem (CID 62515777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).