3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide

C14H22FN3O — CID 107441736

IUPAC3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NCC(CN)C(C)C
InChIInChI=1S/C14H22FN3O/c1-8(2)11(6-16)7-18-13-5-10(14(17)19)4-12(15)9(13)3/h4-5,8,11,18H,6-7,16H2,1-3H3,(H2,17,19)
InChIKeyIBXVVUIWATXQBT-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.88
Rot. Bonds6

About 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide

3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide (PubChem CID 107441736) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide
PubChem CID107441736
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NCC(CN)C(C)C
InChIInChI=1S/C14H22FN3O/c1-8(2)11(6-16)7-18-13-5-10(14(17)19)4-12(15)9(13)3/h4-5,8,11,18H,6-7,16H2,1-3H3,(H2,17,19)
InChIKeyIBXVVUIWATXQBT-UHFFFAOYSA-N
XLogP1.88
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzamide
CID 107441566
3-fluoro-4-methyl-5-(2-methylpentylamino)benzamide
CID 43735676
3-(1,1-difluoropropan-2-ylamino)-5-fluoro-4-methylbenzamide
CID 102868880
5-[[2-(aminomethyl)-3-methylbutyl]amino]benzene-1,3-dicarboxamide
CID 107441237
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid
CID 107441688
3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-fluoro-4-methylbenzamide
CID 103928965
3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide
CID 43713943
3-[(2-amino-4-methylpentanoyl)amino]-5-fluoro-4-methylbenzamide
CID 43713949
3-(cyclopentylmethylamino)-5-fluoro-4-methylbenzamide
CID 62070875
3-[(4-ethylphenyl)methylamino]-5-fluoro-4-methylbenzamide
CID 43735719
5-[(5-carbamoyl-3-fluoro-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79611958
3-[(2,4-difluorophenyl)methylamino]-5-fluoro-4-methylbenzamide
CID 43735711

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide (CID 107441736) is 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(N)=O)cc1NCC(CN)C(C)C.
What is the InChIKey of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide?
The InChIKey is IBXVVUIWATXQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-8(2)11(6-16)7-18-13-5-10(14(17)19)4-12(15)9(13)3/h4-5,8,11,18H,6-7,16H2,1-3H3,(H2,17,19).
What are the key properties of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide?
3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide has a molecular weight of 267.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 107441736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).