N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine

C16H27ClN2O2 — CID 66538110

IUPACN'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Cl)cc1OC(C)C
InChIInChI=1S/C16H27ClN2O2/c1-5-20-15-9-13(11-19-8-6-7-18-4)14(17)10-16(15)21-12(2)3/h9-10,12,18-19H,5-8,11H2,1-4H3
InChIKeyQCZJIMVEGRDVQL-UHFFFAOYSA-N
MW314.86 g/mol
LogP3.22
Rot. Bonds10

About N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine

N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine (PubChem CID 66538110) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine
PubChem CID66538110
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC NameN'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Cl)cc1OC(C)C
InChIInChI=1S/C16H27ClN2O2/c1-5-20-15-9-13(11-19-8-6-7-18-4)14(17)10-16(15)21-12(2)3/h9-10,12,18-19H,5-8,11H2,1-4H3
InChIKeyQCZJIMVEGRDVQL-UHFFFAOYSA-N
XLogP3.22
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine 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

2-[3-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66537972
5-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 66532393
N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66538081
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 66532416
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 66532498
2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 2959836
2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66538402
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 66530902
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66533789
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine (CID 66538110) is N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine is CCOc1cc(CNCCCNC)c(Cl)cc1OC(C)C.
What is the InChIKey of N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The InChIKey is QCZJIMVEGRDVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-5-20-15-9-13(11-19-8-6-7-18-4)14(17)10-16(15)21-12(2)3/h9-10,12,18-19H,5-8,11H2,1-4H3.
What are the key properties of N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine?
N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine has a molecular weight of 314.86 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 66538110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).