1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine

C16H28N2O — CID 115199715

IUPAC1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine
SMILESCOc1ccc(C)cc1C(C)(C)CNCCC(C)N
InChIInChI=1S/C16H28N2O/c1-12-6-7-15(19-5)14(10-12)16(3,4)11-18-9-8-13(2)17/h6-7,10,13,18H,8-9,11,17H2,1-5H3
InChIKeyNAXVZJDFOMWDHP-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.61
Rot. Bonds7

About 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine

1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine (PubChem CID 115199715) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine
PubChem CID115199715
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine
SMILESCOc1ccc(C)cc1C(C)(C)CNCCC(C)N
InChIInChI=1S/C16H28N2O/c1-12-6-7-15(19-5)14(10-12)16(3,4)11-18-9-8-13(2)17/h6-7,10,13,18H,8-9,11,17H2,1-5H3
InChIKeyNAXVZJDFOMWDHP-UHFFFAOYSA-N
XLogP2.61
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(2-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine
CID 115199750
3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol
CID 115225320
N-(bromomethyl)-2-(2-methoxy-5-methylphenyl)-2-methylpropan-1-amine
CID 115262514
1-amino-3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propan-2-ol
CID 115121813
1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine
CID 115199716
1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea
CID 115193138
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
N-[2,2-difluoro-2-(2-methoxy-5-methylphenyl)ethyl]-2-methylpropan-1-amine
CID 83107386
2-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]ethanol
CID 115216511
2-(2-methoxy-5-methylphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66003662
2-amino-3-[[2-(2,5-dimethylphenyl)-2-methylpropyl]amino]propan-1-ol
CID 115121019
N'-[2-(5-fluoro-2-methoxyphenyl)-2-methylpropyl]-2-methylpropane-1,3-diamine
CID 115198929

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine?
The IUPAC name of 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine (CID 115199715) is 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine?
The canonical SMILES for 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine is COc1ccc(C)cc1C(C)(C)CNCCC(C)N.
What is the InChIKey of 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine?
The InChIKey is NAXVZJDFOMWDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-12-6-7-15(19-5)14(10-12)16(3,4)11-18-9-8-13(2)17/h6-7,10,13,18H,8-9,11,17H2,1-5H3.
What are the key properties of 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine?
1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine has a molecular weight of 264.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine is sourced from PubChem (CID 115199715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).