N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine

C21H29ClN2O2 — CID 66538081

IUPACN'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C21H29ClN2O2/c1-4-25-20-12-18(14-24-11-7-10-23-3)19(22)13-21(20)26-15-17-9-6-5-8-16(17)2/h5-6,8-9,12-13,23-24H,4,7,10-11,14-15H2,1-3H3
InChIKeyUWAKOSBXVQQYBY-UHFFFAOYSA-N
MW376.93 g/mol
LogP4.33
Rot. Bonds11

About N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine

N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 66538081) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
PubChem CID66538081
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC NameN'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C21H29ClN2O2/c1-4-25-20-12-18(14-24-11-7-10-23-3)19(22)13-21(20)26-15-17-9-6-5-8-16(17)2/h5-6,8-9,12-13,23-24H,4,7,10-11,14-15H2,1-3H3
InChIKeyUWAKOSBXVQQYBY-UHFFFAOYSA-N
XLogP4.33
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 66531861
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66530237
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66531883
N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 66538110
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537619
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66531260
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66531779
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66530240
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888
2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol
CID 66537534

Frequently Asked Questions

What is the IUPAC name of N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (CID 66538081) is N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is CCOc1cc(CNCCCNC)c(Cl)cc1OCc1ccccc1C.
What is the InChIKey of N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The InChIKey is UWAKOSBXVQQYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c1-4-25-20-12-18(14-24-11-7-10-23-3)19(22)13-21(20)26-15-17-9-6-5-8-16(17)2/h5-6,8-9,12-13,23-24H,4,7,10-11,14-15H2,1-3H3.
What are the key properties of N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 376.93 g/mol, XLogP of 4.33, 11 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-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 66538081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).