1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine

C15H25FN2O — CID 115199716

IUPAC1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine
SMILESCOc1ccc(C(C)(C)CNCCC(C)N)cc1F
InChIInChI=1S/C15H25FN2O/c1-11(17)7-8-18-10-15(2,3)12-5-6-14(19-4)13(16)9-12/h5-6,9,11,18H,7-8,10,17H2,1-4H3
InChIKeyOXWKUSGAAIEGAO-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.44
Rot. Bonds7

About 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine

1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine (PubChem CID 115199716) has the molecular formula C15H25FN2O and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine
PubChem CID115199716
Molecular FormulaC15H25FN2O
Molecular Weight268.38 g/mol
Exact Mass268.20
IUPAC Name1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine
SMILESCOc1ccc(C(C)(C)CNCCC(C)N)cc1F
InChIInChI=1S/C15H25FN2O/c1-11(17)7-8-18-10-15(2,3)12-5-6-14(19-4)13(16)9-12/h5-6,9,11,18H,7-8,10,17H2,1-4H3
InChIKeyOXWKUSGAAIEGAO-UHFFFAOYSA-N
XLogP2.44
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.44
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

2-(3-fluoro-4-methoxyphenyl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261404
3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol
CID 115217257
1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine
CID 115199715
1-N-[2-(2-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine
CID 115199750
N'-[2-(4-methoxy-3-propan-2-ylphenyl)-2-methylpropyl]ethane-1,2-diamine
CID 115195585
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197549
1-N-[2-(3,4-difluorophenyl)-2-methylpropyl]propane-1,2-diamine
CID 115197053
N-ethyl-4-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 64716592
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline
CID 110452442
2-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62595876
2-(3-fluoro-4-methoxyphenyl)-2-(propan-2-ylamino)propanamide
CID 60788030
3-amino-1,1,1-trifluoro-2-(3-fluoro-4-methoxyphenyl)butan-2-ol
CID 63082229

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine?
The IUPAC name of 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine (CID 115199716) is 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine?
The canonical SMILES for 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine is COc1ccc(C(C)(C)CNCCC(C)N)cc1F.
What is the InChIKey of 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine?
The InChIKey is OXWKUSGAAIEGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O/c1-11(17)7-8-18-10-15(2,3)12-5-6-14(19-4)13(16)9-12/h5-6,9,11,18H,7-8,10,17H2,1-4H3.
What are the key properties of 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine?
1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine has a molecular weight of 268.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine is sourced from PubChem (CID 115199716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).