1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine

C15H26N2O2 — CID 115200621

IUPAC1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCOc1ccc(CNCCC(C)(C)N)c(OC)c1C
InChIInChI=1S/C15H26N2O2/c1-11-13(18-4)7-6-12(14(11)19-5)10-17-9-8-15(2,3)16/h6-7,17H,8-10,16H2,1-5H3
InChIKeyHKKQARFFCCWEQK-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.23
Rot. Bonds7

About 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine

1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine (PubChem CID 115200621) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
PubChem CID115200621
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCOc1ccc(CNCCC(C)(C)N)c(OC)c1C
InChIInChI=1S/C15H26N2O2/c1-11-13(18-4)7-6-12(14(11)19-5)10-17-9-8-15(2,3)16/h6-7,17H,8-10,16H2,1-5H3
InChIKeyHKKQARFFCCWEQK-UHFFFAOYSA-N
XLogP2.23
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.23
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

1-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136159
N'-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylmethanediamine
CID 115226861
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257877
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200571
5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one
CID 115236495
1-[(2,4-dimethoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234740
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
1-(3,4-dimethoxy-2-methylphenyl)-2-methylpropan-2-amine
CID 117320489
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208814
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine (CID 115200621) is 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine is COc1ccc(CNCCC(C)(C)N)c(OC)c1C.
What is the InChIKey of 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
The InChIKey is HKKQARFFCCWEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-11-13(18-4)7-6-12(14(11)19-5)10-17-9-8-15(2,3)16/h6-7,17H,8-10,16H2,1-5H3.
What are the key properties of 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine has a molecular weight of 266.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).