N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine

C16H24ClNO2 — CID 114471775

IUPACN-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
SMILESC=C(C)CCOc1c(CNC(C)C)cc(Cl)cc1OC
InChIInChI=1S/C16H24ClNO2/c1-11(2)6-7-20-16-13(10-18-12(3)4)8-14(17)9-15(16)19-5/h8-9,12,18H,1,6-7,10H2,2-5H3
InChIKeyLAZLLWGRIKCQNS-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.19
Rot. Bonds8

About N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine

N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine (PubChem CID 114471775) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
PubChem CID114471775
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
SMILESC=C(C)CCOc1c(CNC(C)C)cc(Cl)cc1OC
InChIInChI=1S/C16H24ClNO2/c1-11(2)6-7-20-16-13(10-18-12(3)4)8-14(17)9-15(16)19-5/h8-9,12,18H,1,6-7,10H2,2-5H3
InChIKeyLAZLLWGRIKCQNS-UHFFFAOYSA-N
XLogP4.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-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-[[5-chloro-3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 104664908
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471507
N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine
CID 104664905
2-[2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 104664875
N-[[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]propan-2-amine
CID 104664891
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 104664930
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 104664877
N-[[3,5-dichloro-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60887324
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]-N-ethylacetamide
CID 104664912
3-[4-chloro-2-methoxy-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 104665105

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine (CID 114471775) is N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine is C=C(C)CCOc1c(CNC(C)C)cc(Cl)cc1OC.
What is the InChIKey of N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine?
The InChIKey is LAZLLWGRIKCQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-11(2)6-7-20-16-13(10-18-12(3)4)8-14(17)9-15(16)19-5/h8-9,12,18H,1,6-7,10H2,2-5H3.
What are the key properties of N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine?
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine has a molecular weight of 297.83 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114471775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).