N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine

C16H24ClNO — CID 103066935

IUPACN-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C16H24ClNO/c1-11(9-18-16(4,5)6)10-19-14-7-12(2)15(17)13(3)8-14/h7-8,18H,1,9-10H2,2-6H3
InChIKeyMCFNKVRDQDBRQU-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.28
Rot. Bonds5

About N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine

N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine (PubChem CID 103066935) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine
PubChem CID103066935
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C16H24ClNO/c1-11(9-18-16(4,5)6)10-19-14-7-12(2)15(17)13(3)8-14/h7-8,18H,1,9-10H2,2-6H3
InChIKeyMCFNKVRDQDBRQU-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-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-[(2,3-dichlorophenoxy)methyl]prop-2-en-1-amine
CID 103066835
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine
CID 107659689
N-tert-butyl-2-[(3-ethoxyphenoxy)methyl]prop-2-en-1-amine
CID 103067187
N-tert-butyl-2-[(3-methoxyphenoxy)methyl]prop-2-en-1-amine
CID 103066547
N-tert-butyl-2-[(3-tert-butylphenoxy)methyl]prop-2-en-1-amine
CID 103066892
N-tert-butyl-5-(4-chloro-3,5-dimethylphenoxy)pentan-1-amine
CID 63497724
N-tert-butyl-2-[[3-(methoxymethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067274
2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066340
methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79623048
N-tert-butyl-2-[[2-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103066757
methyl 2-(4-chloro-3,5-dimethylphenoxy)ethanimidate
CID 82288111
N-tert-butyl-2-[(5-chloroquinolin-8-yl)oxymethyl]prop-2-en-1-amine
CID 103066735

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine (CID 103066935) is N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine is C=C(CNC(C)(C)C)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine?
The InChIKey is MCFNKVRDQDBRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-11(9-18-16(4,5)6)10-19-14-7-12(2)15(17)13(3)8-14/h7-8,18H,1,9-10H2,2-6H3.
What are the key properties of N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine?
N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine has a molecular weight of 281.83 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103066935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).