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

C18H30ClNO — CID 106456686

IUPAC2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CCOCC(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H30ClNO/c1-4-9-20-13-17(8-10-21-14-15(2)3)11-16-6-5-7-18(19)12-16/h5-7,12,15,17,20H,4,8-11,13-14H2,1-3H3
InChIKeyNKQSJSZZEOIBJT-UHFFFAOYSA-N
MW311.90 g/mol
LogP4.56
Rot. Bonds11

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

2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine (PubChem CID 106456686) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
PubChem CID106456686
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC Name2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CCOCC(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H30ClNO/c1-4-9-20-13-17(8-10-21-14-15(2)3)11-16-6-5-7-18(19)12-16/h5-7,12,15,17,20H,4,8-11,13-14H2,1-3H3
InChIKeyNKQSJSZZEOIBJT-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 54.56
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-ethoxy-N-propylbutan-1-amine
CID 62515777
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine
CID 106456688
N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456673
4-(3-chlorophenyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 81015822
2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456752
2-[(3-chlorophenyl)methyl]-3-methoxy-N-(2-methylpropyl)propan-1-amine
CID 103984352
2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine
CID 63504029
2-[(3-chlorophenyl)methyl]-5-ethoxy-N-(2-methoxyethyl)pentan-1-amine
CID 65178041
2-[(3-chlorophenyl)methyl]-5-methyl-N-(2-methylpropyl)hexan-1-amine
CID 63522996
2-[(3-chlorophenyl)methyl]-3-(5-chlorothiophen-2-yl)-N-propylpropan-1-amine
CID 63522811
2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
CID 66058445
2-[(3-chlorophenyl)methyl]-N-ethyl-5-methoxypentan-1-amine
CID 62514731

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine (CID 106456686) is 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine is CCCNCC(CCOCC(C)C)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine?
The InChIKey is NKQSJSZZEOIBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-4-9-20-13-17(8-10-21-14-15(2)3)11-16-6-5-7-18(19)12-16/h5-7,12,15,17,20H,4,8-11,13-14H2,1-3H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine?
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 4.56, 11 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-(2-methylpropoxy)-N-propylbutan-1-amine is sourced from PubChem (CID 106456686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).