N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine

C17H28ClNO — CID 79442507

IUPACN-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine
SMILESCCOCCCC(CNC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H28ClNO/c1-5-20-11-7-9-15(13-19-17(2,3)4)14-8-6-10-16(18)12-14/h6,8,10,12,15,19H,5,7,9,11,13H2,1-4H3
InChIKeyMPJIOMCCIAUAKE-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.63
Rot. Bonds8

About N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine

N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine (PubChem CID 79442507) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine
PubChem CID79442507
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine
SMILESCCOCCCC(CNC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H28ClNO/c1-5-20-11-7-9-15(13-19-17(2,3)4)14-8-6-10-16(18)12-14/h6,8,10,12,15,19H,5,7,9,11,13H2,1-4H3
InChIKeyMPJIOMCCIAUAKE-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.63
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)-5-ethoxy-N-(2-methylpropyl)pentan-1-amine
CID 79443619
N-tert-butyl-2-(3-chlorophenyl)-6-methylheptan-1-amine
CID 83169178
1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene
CID 79430327
2-(3-chlorophenyl)-4-ethoxy-N-methylbutan-1-amine
CID 79442885
N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine
CID 79443032
N-tert-butyl-5-ethoxy-2-(2-methylphenyl)pentan-1-amine
CID 79420861
N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine
CID 107886919
4-butoxy-2-(3-chlorophenyl)-N-propylbutan-1-amine
CID 79443466
1-(3-chlorophenyl)-N-(3-ethoxypropyl)propan-1-amine
CID 43196151
2-(4-bromophenyl)-N-tert-butyl-4-ethoxybutan-1-amine
CID 79438359
2-(3-chlorophenyl)-5-(2-methoxyethoxy)pentan-1-amine
CID 103412633
N-[2-butan-2-yloxy-2-(3-chlorophenyl)ethyl]-2-methylpropan-2-amine
CID 62108579

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine?
The IUPAC name of N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine (CID 79442507) is N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine?
The canonical SMILES for N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine is CCOCCCC(CNC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine?
The InChIKey is MPJIOMCCIAUAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-5-20-11-7-9-15(13-19-17(2,3)4)14-8-6-10-16(18)12-14/h6,8,10,12,15,19H,5,7,9,11,13H2,1-4H3.
What are the key properties of N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine?
N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine has a molecular weight of 297.87 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine is sourced from PubChem (CID 79442507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).