N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

C16H27ClN2O2 — CID 29241800

IUPACN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCCOc1c(Cl)cc(CNCCCN(C)C)cc1OC
InChIInChI=1S/C16H27ClN2O2/c1-5-9-21-16-14(17)10-13(11-15(16)20-4)12-18-7-6-8-19(2)3/h10-11,18H,5-9,12H2,1-4H3
InChIKeySNLKUWUUQLMCQF-UHFFFAOYSA-N
MW314.86 g/mol
LogP3.18
Rot. Bonds10

About N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 29241800) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID29241800
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCCOc1c(Cl)cc(CNCCCN(C)C)cc1OC
InChIInChI=1S/C16H27ClN2O2/c1-5-9-21-16-14(17)10-13(11-15(16)20-4)12-18-7-6-8-19(2)3/h10-11,18H,5-9,12H2,1-4H3
InChIKeySNLKUWUUQLMCQF-UHFFFAOYSA-N
XLogP3.18
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
2-[2-chloro-4-[[3-(dimethylamino)propylamino]methyl]-6-methoxyphenoxy]acetamide;dihydrochloride
CID 17293104
N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 81106399
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine
CID 29226114
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10173327

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 29241800) is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is CCCOc1c(Cl)cc(CNCCCN(C)C)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is SNLKUWUUQLMCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-5-9-21-16-14(17)10-13(11-15(16)20-4)12-18-7-6-8-19(2)3/h10-11,18H,5-9,12H2,1-4H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 314.86 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 29241800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).