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

C14H24N2O — CID 115200571

IUPAC1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCOc1ccc(CNCCC(C)(C)N)cc1C
InChIInChI=1S/C14H24N2O/c1-11-9-12(5-6-13(11)17-4)10-16-8-7-14(2,3)15/h5-6,9,16H,7-8,10,15H2,1-4H3
InChIKeyDKIMMBHPGWIQDZ-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.22
Rot. Bonds6

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

1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine (PubChem CID 115200571) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
PubChem CID115200571
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCOc1ccc(CNCCC(C)(C)N)cc1C
InChIInChI=1S/C14H24N2O/c1-11-9-12(5-6-13(11)17-4)10-16-8-7-14(2,3)15/h5-6,9,16H,7-8,10,15H2,1-4H3
InChIKeyDKIMMBHPGWIQDZ-UHFFFAOYSA-N
XLogP2.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213
1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200606
(4-methoxy-3-methylphenyl)methylhydrazine
CID 53404033
3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
CID 115200672
1-(4-methoxy-3-methylphenyl)propane-2,2-diamine
CID 166666114
1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200621
N-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]methanesulfonamide
CID 43771862
1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200597
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylpentan-2-amine
CID 115621623
N-[(4-methoxy-3-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 82942119
2-[2-[(4-methoxy-3-methylphenyl)methylamino]ethoxy]acetamide
CID 106235776
N-[(4-methoxy-3-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615017

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine (CID 115200571) is 1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine is COc1ccc(CNCCC(C)(C)N)cc1C.
What is the InChIKey of 1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
The InChIKey is DKIMMBHPGWIQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-11-9-12(5-6-13(11)17-4)10-16-8-7-14(2,3)15/h5-6,9,16H,7-8,10,15H2,1-4H3.
What are the key properties of 1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine has a molecular weight of 236.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).