N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine

C16H27ClN2O — CID 43278002

IUPACN-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OCCN(CC)CC
InChIInChI=1S/C16H27ClN2O/c1-4-9-18-13-14-12-15(17)7-8-16(14)20-11-10-19(5-2)6-3/h7-8,12,18H,4-6,9-11,13H2,1-3H3
InChIKeyMRJCOYWWJFELRS-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.56
Rot. Bonds10

About N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine

N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 43278002) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID43278002
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC NameN-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OCCN(CC)CC
InChIInChI=1S/C16H27ClN2O/c1-4-9-18-13-14-12-15(17)7-8-16(14)20-11-10-19(5-2)6-3/h7-8,12,18H,4-6,9-11,13H2,1-3H3
InChIKeyMRJCOYWWJFELRS-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N,N-diethylethanamine
CID 39291785
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[[2-[2-(diethylamino)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 63323050
4-[4-chloro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79360985
N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
N-[[4-[2-(diethylamino)ethoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687173
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 43425082
N-[[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491520
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17290924
3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
CID 102536603
N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62070964
N-[[5-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 66140107

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine (CID 43278002) is N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1OCCN(CC)CC.
What is the InChIKey of N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is MRJCOYWWJFELRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-4-9-18-13-14-12-15(17)7-8-16(14)20-11-10-19(5-2)6-3/h7-8,12,18H,4-6,9-11,13H2,1-3H3.
What are the key properties of N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 298.86 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43278002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).