N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine

C17H29NO3 — CID 43205840

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCOc1ccc(C(C)NCCCOCC(C)C)cc1OC
InChIInChI=1S/C17H29NO3/c1-13(2)12-21-10-6-9-18-14(3)15-7-8-16(19-4)17(11-15)20-5/h7-8,11,13-14,18H,6,9-10,12H2,1-5H3
InChIKeyDCKDGCCKBIOFDK-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.42
Rot. Bonds10

About N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine

N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 43205840) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID43205840
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCOc1ccc(C(C)NCCCOCC(C)C)cc1OC
InChIInChI=1S/C17H29NO3/c1-13(2)12-21-10-6-9-18-14(3)15-7-8-16(19-4)17(11-15)20-5/h7-8,11,13-14,18H,6,9-10,12H2,1-5H3
InChIKeyDCKDGCCKBIOFDK-UHFFFAOYSA-N
XLogP3.42
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.42
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-[1-(3,4-dimethoxyphenyl)ethyl]-3-ethoxypropan-1-amine
CID 43196211
N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 102977990
N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
CID 60890070
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483
4-[1-(3-ethoxypropylamino)ethyl]-2-methoxyphenol
CID 43196184
5-[1-(3,4-dimethoxyphenyl)ethylamino]pentanamide
CID 103529821
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine
CID 104926310
3-ethoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 43514919
1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336
N-[1-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634707
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine (CID 43205840) is N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine is COc1ccc(C(C)NCCCOCC(C)C)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is DCKDGCCKBIOFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13(2)12-21-10-6-9-18-14(3)15-7-8-16(19-4)17(11-15)20-5/h7-8,11,13-14,18H,6,9-10,12H2,1-5H3.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 43205840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).