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

C18H30ClNO — CID 106456746

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine
SMILESCCCOCCC(CNC(C)(C)C)Cc1ccccc1Cl
InChIInChI=1S/C18H30ClNO/c1-5-11-21-12-10-15(14-20-18(2,3)4)13-16-8-6-7-9-17(16)19/h6-9,15,20H,5,10-14H2,1-4H3
InChIKeyHXKMYNHRUGBPIY-UHFFFAOYSA-N
MW311.90 g/mol
LogP4.70
Rot. Bonds9

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

N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine (PubChem CID 106456746) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine
PubChem CID106456746
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine
SMILESCCCOCCC(CNC(C)(C)C)Cc1ccccc1Cl
InChIInChI=1S/C18H30ClNO/c1-5-11-21-12-10-15(14-20-18(2,3)4)13-16-8-6-7-9-17(16)19/h6-9,15,20H,5,10-14H2,1-4H3
InChIKeyHXKMYNHRUGBPIY-UHFFFAOYSA-N
XLogP4.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine
CID 62515455
N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine
CID 106456722
N-tert-butyl-2-[(2-chlorophenyl)methyl]hexan-1-amine
CID 63523387
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
2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
CID 106454854
2-[(2-fluorophenyl)methyl]-N-methyl-4-propoxybutan-1-amine
CID 106456725
2-[(2-chlorophenyl)methyl]-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62515635
2-[(2-chlorophenyl)methyl]-N-propan-2-ylhexan-1-amine
CID 55196988
2-[(2-chlorophenyl)methyl]-N-methylundecan-1-amine
CID 63521234
2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine
CID 106457208
2-[(2-chlorophenyl)methyl]-4-(2-methylpropoxy)butan-1-ol
CID 106459475

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine (CID 106456746) is N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine is CCCOCCC(CNC(C)(C)C)Cc1ccccc1Cl.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine?
The InChIKey is HXKMYNHRUGBPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-5-11-21-12-10-15(14-20-18(2,3)4)13-16-8-6-7-9-17(16)19/h6-9,15,20H,5,10-14H2,1-4H3.
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine?
N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 4.70, 9 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-propoxybutan-1-amine is sourced from PubChem (CID 106456746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).