N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine

C17H28ClNO — CID 62515455

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine
SMILESCCOCCC(CNC(C)(C)C)Cc1ccccc1Cl
InChIInChI=1S/C17H28ClNO/c1-5-20-11-10-14(13-19-17(2,3)4)12-15-8-6-7-9-16(15)18/h6-9,14,19H,5,10-13H2,1-4H3
InChIKeyPSMSATWOOGTPGE-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.31
Rot. Bonds8

About N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine

N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine (PubChem CID 62515455) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine
PubChem CID62515455
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine
SMILESCCOCCC(CNC(C)(C)C)Cc1ccccc1Cl
InChIInChI=1S/C17H28ClNO/c1-5-20-11-10-14(13-19-17(2,3)4)12-15-8-6-7-9-16(15)18/h6-9,14,19H,5,10-13H2,1-4H3
InChIKeyPSMSATWOOGTPGE-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine
CID 106456746
N-tert-butyl-2-[(2-chlorophenyl)methyl]hexan-1-amine
CID 63523387
N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine
CID 106456722
N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-methylpentan-1-amine
CID 63497993
2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62514759
N-[2-(2-chlorophenyl)-2-(2-ethoxyethoxy)ethyl]-2-methylpropan-2-amine
CID 62105956
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
2-[(2-chlorophenyl)methyl]-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62515635
2-[(2-chlorophenyl)methyl]-4-(2-methylpropoxy)butan-1-ol
CID 106459475
N-tert-butyl-5-ethoxy-2-[(4-fluorophenyl)methyl]pentan-1-amine
CID 65180744
N-tert-butyl-2-(methoxymethyl)-3-(2-methylphenyl)propan-1-amine
CID 103984387
N-[3-(2-chlorophenyl)-2-cyclopentylpropyl]-2-methylpropan-2-amine
CID 82933669

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine (CID 62515455) is N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine is CCOCCC(CNC(C)(C)C)Cc1ccccc1Cl.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine?
The InChIKey is PSMSATWOOGTPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-5-20-11-10-14(13-19-17(2,3)4)12-15-8-6-7-9-16(15)18/h6-9,14,19H,5,10-13H2,1-4H3.
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine?
N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine has a molecular weight of 297.87 g/mol, XLogP of 4.31, 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-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine is sourced from PubChem (CID 62515455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).