2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine

C16H28N2O — CID 62412977

IUPAC2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine
SMILESCCCNCC(CC)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C16H28N2O/c1-5-10-17-12-15(6-2)18(3)13-14-8-7-9-16(11-14)19-4/h7-9,11,15,17H,5-6,10,12-13H2,1-4H3
InChIKeyDNLFNSOLKWPUDF-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.91
Rot. Bonds9

About 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine

2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine (PubChem CID 62412977) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine
PubChem CID62412977
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine
SMILESCCCNCC(CC)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C16H28N2O/c1-5-10-17-12-15(6-2)18(3)13-14-8-7-9-16(11-14)19-4/h7-9,11,15,17H,5-6,10,12-13H2,1-4H3
InChIKeyDNLFNSOLKWPUDF-UHFFFAOYSA-N
XLogP2.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.91
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-N-[(3-bromophenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine
CID 62461288
2-N-(3-methoxyphenyl)-2-N-methyl-1-N-propylbutane-1,2-diamine
CID 62430800
2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propan-2-ylpentane-1,2-diamine
CID 83042805
2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 62568221
3-methoxy-2-N-[(4-methoxyphenyl)methyl]-2-N-methyl-1-N-propylpropane-1,2-diamine
CID 103226082
1-N-ethyl-2-N-[(3-methoxyphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine
CID 62411763
2-N-[(3-fluorophenyl)methyl]-2-N-methyl-1-N-propylpentane-1,2-diamine
CID 83043127
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648313
3-methoxy-2-N-methyl-1-N-propyl-2-N-(thiophen-3-ylmethyl)propane-1,2-diamine
CID 103225664
2-N-[(3-methoxyphenyl)methyl]-2-N-methyloctane-1,2-diamine
CID 61420511
2-N-[(3-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 61420082
3-ethyl-2-N-[(3-methoxyphenyl)methyl]-2-N-methylpentane-1,2-diamine
CID 61420033

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine?
The IUPAC name of 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine (CID 62412977) is 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine is CCCNCC(CC)N(C)Cc1cccc(OC)c1.
What is the InChIKey of 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine?
The InChIKey is DNLFNSOLKWPUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-5-10-17-12-15(6-2)18(3)13-14-8-7-9-16(11-14)19-4/h7-9,11,15,17H,5-6,10,12-13H2,1-4H3.
What are the key properties of 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine?
2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine has a molecular weight of 264.41 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine is sourced from PubChem (CID 62412977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).